Theoretical prediction and synthesis of (Cr 2/3 Zr 1/3 ) 2 AlC i-max phase

Σχετικά έγγραφα
Estimation of grain boundary segregation enthalpy and its role in stable nanocrystalline alloy design

Supporting Information

SUPPLEMENTAL INFORMATION. Fully Automated Total Metals and Chromium Speciation Single Platform Introduction System for ICP-MS

Supporting information. An unusual bifunctional Tb-MOF for highly sensing of Ba 2+ ions and remarkable selectivities of CO 2 /N 2 and CO 2 /CH 4

ΓΗ ΚΑΙ ΣΥΜΠΑΝ. Εικόνα 1. Φωτογραφία του γαλαξία μας (από αρχείο της NASA)

Το άτομο του Υδρογόνου

Αλληλεπίδραση ακτίνων-χ με την ύλη

Νόµοςπεριοδικότητας του Moseley:Η χηµική συµπεριφορά (οι ιδιότητες) των στοιχείων είναι περιοδική συνάρτηση του ατοµικού τους αριθµού.

Supplementary Information. Living Ring-Opening Polymerization of Lactones by N-Heterocyclic Olefin/Al(C 6 F 5 ) 3

Heavier chalcogenone complexes of bismuth(iii)trihalides: Potential catalysts for acylative cleavage of cyclic ethers. Supporting Information

Butadiene as a Ligand in Open Sandwich Compounds

Supporting Information

ΝΟΜΟΣ ΤΗΣ ΠΕΡΙΟ ΙΚΟΤΗΤΑΣ : Οι ιδιότητες των χηµικών στοιχείων είναι περιοδική συνάρτηση του ατοµικού τους αριθµού.

Ι ΙΟΤΗΤΕΣ ΤΩΝ ΑΤΟΜΩΝ. Παππάς Χρήστος Επίκουρος Καθηγητής

Table of Contents 1 Supplementary Data MCD

Crystal Structure Descriptions, 2 nd edition

Κεφάλαιο 1. Έννοιες και παράγοντες αντιδράσεων

τροχιακά Η στιβάδα καθορίζεται από τον κύριο κβαντικό αριθµό (n) Η υποστιβάδα καθορίζεται από τους δύο πρώτους κβαντικούς αριθµούς (n, l)

ΠΕΡΙΟΔΙΚΟ ΣΥΣΤΗΜΑ ΤΩΝ ΣΤΟΙΧΕΙΩΝ (1) Ηλία Σκαλτσά ΠΕ ο Γυμνάσιο Αγ. Παρασκευής

αριθμός δοχείου #1# control (-)

Engineering Tunable Single and Dual Optical. Emission from Ru(II)-Polypyridyl Complexes. Through Excited State Design

difluoroboranyls derived from amides carrying donor group Supporting Information

Pyrrolo[2,3-d:5,4-d']bisthiazoles: Alternate Synthetic Routes and a Comparative Study to Analogous Fused-ring Bithiophenes

Supporting Information

ΠΕΡΙΟΔΙΚΟΣ ΠΙΝΑΚΑΣ ΣΤΟΙΧΕΙΩΝ

Table S1. Summary of data collections and structure refinements for crystals 1Rb-1h, 1Rb-2h, and 1Rb-4h.

Electronic Supplementary Information (ESI)

Si + Al Mg Fe + Mn +Ni Ca rim Ca p.f.u

College of Life Science, Dalian Nationalities University, Dalian , PR China.

Nitric oxide (NO) reactivity studies on mononuclear Iron(II) complexes supported by a tetradentate Schiff base Ligand

Electronic, Crystal Chemistry, and Nonlinear Optical Property Relationships. or W, and D = P or V)

Quantum dot sensitized solar cells with efficiency over 12% based on tetraethyl orthosilicate additive in polysulfide electrolyte

Zebra reaction or the recipe for heterodimeric zinc complexes synthesis

Supplementary Information for

Supporting Information

Photo-Induced Self-Assembly of Pt(II)-Linked Rings and Cages via the Photolabilization of a Pt(II) Pyridine Bond

Multifunctinality and Crystal Dynamics of Highly Stable Porous Metal-Organic Framework [Zn 4 O(NTB) 2 ]

C H Activation of Cp* Ligand Coordinated to Ruthenium. Center: Synthesis and Reactivity of a Thiolate-Bridged

P Ò±,. Ï ± ˆ ˆŒˆ Š ƒ ˆŸ. Œ ƒ Œ ˆˆ γ-š Œˆ ƒ ƒˆ 23 ŒÔ. ² μ Ê ². Í μ ²Ó Ò Í É Ö ÒÌ ² μ, É μí±, μ²óï

10-π-electron arenes à la carte: Structure. Sr, Ba; n = 6-8) complexes

Extremely Strong Halogen Bond. The Case of a Double-Charge-Assisted Halogen Bridge

An experimental and theoretical study of the gas phase kinetics of atomic chlorine reactions with CH 3 NH 2, (CH 3 ) 2 NH, and (CH 3 ) 3 N

Supporting Information. Palladium Complexes with Bulky Diphosphine. Synthesis of (Bio-) Adipic Acid from Pentenoic. Acid Mixtures.

Fused Bis-Benzothiadiazoles as Electron Acceptors

Cycloaddition of Homochiral Dihydroimidazoles: A 1,3-Dipolar Cycloaddition Route to Optically Active Pyrrolo[1,2-a]imidazoles

Na/K (mole) A/CNK

Computational study of the structure, UV-vis absorption spectra and conductivity of biphenylene-based polymers and their boron nitride analogues

chlorostibine Iou-Sheng Ke and François P. Gabbai Department of Chemistry, Texas A&M University, College Station, TX

Αναπληρωτής Καθηγητής Τμήμα Συντήρησης Αρχαιοτήτων και Έργων Τέχνης Πανεπιστήμιο Δυτικής Αττικής - ΣΑΕΤ

ΕΘΝΙΚΟ ΜΕΤΣΟΒΙΟ ΠΟΛΥΤΕΧΝΕΙΟ ΔΙΕΠΙΣΤΗΜΟΝΙΚΟ ΔΙΑΤΜΗΜΑΤΙΚΟ ΠΡΟΓΡΑΜΜΑ ΜΕΤΑΠΤΥΧΙΑΚΩΝ ΣΠΟΥΔΩΝ (Δ.Π.Μ.Σ.) «ΠΕΡΙΒΑΛΛΟΝ ΚΑΙ ΑΝΑΠΤΥΞΗ»

Μάθημα 12ο. O Περιοδικός Πίνακας Και το περιεχόμενό του

IV. ANHANG 179. Anhang 178

Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical

Electronic Supplementary Information DFT Characterization on the Mechanism of Water Splitting Catalyzed by Single-Ru-substituted Polyoxometalates

Appendix B Table of Radionuclides Γ Container 1 Posting Level cm per (mci) mci

Supporting Information. Generation Response. Physics & Chemistry of CAS, 40-1 South Beijing Road, Urumqi , China. China , USA

Supporting Information To. Microhydration of caesium compounds: Journal of Molecular Modeling

Enantioselective Organocatalytic Michael Addition of Isorhodanines. to α, β-unsaturated Aldehydes

Electronic Supplementary Information

Supporting Information

ΠΑΡΑΡΤΗΜΑ V. Πρότυπα δυναμικά αναγωγής ( ) ΠΡΟΤΥΠΑ ΔΥΝΑΜΙΚΑ ΑΝΑΓΩΓΗΣ ΣΤΟΥΣ 25 o C. Ημιαντιδράσεις αναγωγής , V. Antimony. Bromine. Arsenic.

Synthesis, Crystal Structure and Supramolecular Understanding of 1,3,5-Tris(1-phenyl-1H-pyrazol-5- yl)benzenes

Supporting Information. Crown Ether Complexes of Actinyls: A Computational Assessment of

Synthesis of New Heteroscorpionate Iridium(I) and Iridium(III) Complexes

Electronic Supplementary Information (ESI)

Nickel and Platinum PCP Pincer Complexes Incorporating an Acyclic Diaminoalkyl Central Moiety Connecting Imidazole or Pyrazole Rings

Novel electroluminescent donor-acceptors based on dibenzo[a,c]phenazine as

Quantitative chemical analyses of rocks with X-ray fluorescence analyzer: major and trace elements in ultrabasic rocks

ΣΥΣΤΑΣΗ ΤΟΥ ΦΛΟΙΟΥ ΤΗΣ ΓΗΣ.

Supporting Information for Substituent Effects on the Properties of Borafluorenes

A facile and general route to 3-((trifluoromethyl)thio)benzofurans and 3-((trifluoromethyl)thio)benzothiophenes

Hydrogen Sorption Efficiency of Titanium Decorated Calix[4]pyrroles

Supporting Information. A Combined Crossed Molecular Beams and ab Initio Investigation on the Formation of Vinylsulfidoboron (C 2 H

Supporting Information for. Department of Chemistry, Vanderbilt University, Nashville, TN 37235

Electronic Supplementary Information (ESI)

Database of electron inelastic mean free path for elemental solids

RECIPROCATING COMPRESSOR CALCULATION SHEET ISOTHERMAL COMPRESSION Gas properties, flowrate and conditions. Compressor Calculation Sheet

Š ˆ ˆ ˆ Š ˆ ˆ Œ.. μ É Ó

Τμήμα Γεωτεχνολογίας & Περιβάλλοντος

SUPPLEMENTARY MATERIAL. In Situ Spectroelectrochemical Investigations of Ru II Complexes with Bispyrazolyl Methane Triarylamine Ligands

ΛΥΣΕΙΣ. 1. Χαρακτηρίστε τα παρακάτω στοιχεία ως διαµαγνητικά ή. Η ηλεκτρονική δοµή του 38 Sr είναι: 1s 2 2s 2 2p 6 3s 2 3p 6 3d 10 4s 2 4p 6 5s 2

Supplementary Information 1.

Supporting Information

Electronic Supplementary Information

Λιμνοποτάμιο Περιβάλλον και Οργανισμοί

ΧΑΡΑΚΤΗΡΙΣΜΟΣ ΣΤΕΡΕΩΝ ΑΠΟΒΛΗΤΩΝ

Enantioselective Synthesis of the Anti-inflammatory Agent ( )-Acanthoic Acid

Selecting Critical Properties of Terpenes and Terpenoids through Group-Contribution Methods and Equations of State

LP N to BD* C-C = BD C-C to BD* O-H = LP* C to LP* B =5.

Κεφάλαιο 8. Ηλεκτρονικές Διατάξεις και Περιοδικό Σύστημα

Sample BKC-10 Mn. Sample BKC-23 Mn. BKC-10 grt Path A Path B Path C. garnet resorption. garnet resorption. BKC-23 grt Path A Path B Path C

Heterobimetallic Pd-Sn Catalysis: Michael Addition. Reaction with C-, N-, O-, S- Nucleophiles and In-situ. Diagnostics

Supporting Information

Written Examination. Antennas and Propagation (AA ) April 26, 2017.

Supporting Information. Partial thioamide scan on the lipopeptaibiotic trichogin GA IV. Effects on

SUPPORTING INFORMATION TO. On Two Alizarin Polymorphs

of the methanol-dimethylamine complex

ΕΤΗΣΙΑ ΑΝΑΦΟΡΑ ΠΡΟΣ ΤΗΝ ΕΠΙΤΡΟΠΗ ΔΙΑΧΕΙΡΙΣΗΣ ΥΓΡΟΤΟΠΟΥ. Σύνοψη συμπληρωματικών δράσεων διαχείρισης των νερών στην Πρέσπα για το έτος 2014

Electronic supplementary information (ESI) Bodipy functionalized ortho-carborane dyads for low-energy photosensitization

Divergent synthesis of various iminocyclitols from D-ribose

Transcript:

Supporting Information for: Figure Theoretical prediction and synthesis of (Cr 2/3 Zr 1/3 ) 2 AlC i-max phase Liugang Chen 1 *, Martin Dahlqvist 2, Thomas Lapauw 1,3, Bensu Tunca 1,3, Fei Wang 1, Jun Lu 2, Rahele Meshkian 2, Konstantina Lambrinou 3, Bart Blanpain 1, Jozef Vleugels 1, Johanna Rosen 2* 1 KU Leuven, Department of Materials Engineering, Kasteelpark Arenberg 44, B-3001 Leuven, Belgium 2 Department of Physics, Chemistry, and Biology (IFM), Linköping University, SE-581 83 Linköping, Sweden 3 SCK CEN, Boeretang 200, B2400 Mol, Belgium L.C. and M.D. contributed equally to this work * Corresponding authors. Email: liugang.chen@kuleuven.be (L.C.) and johanna.rosen@liu.se (J.R.) CONTENTS: 1. Prototype structure S2 2. XRD patterns of starting powders S5 3. d-spacings and corresponding 2θ angles S6 4. Magnetic information S9 S1

1. Prototype structure Table S1. Prototype structure, with corresponding structural information, and calculated total energy per formula unit for considered competing phases within present paper. Phase Prototype Pearson symbol Space group Energy (ev/fu) Cr W ci2 Im-3m (229) -9.6430 Cr Cu cf4 Fm-3m (225) -9.2408 Cr Mg hp2 P6 3 /mmc (194) -9.2298 Ti Cu cf4 Fm-3m (225) -7.7062 Ti W ci2 Im-3m (229) -7.6616 Ti Mg hp2 P6 3 /mmc (194) -7.7624 Zr Mg hp2 P6 3 /mmc (194) -8.5469 Zr Cu cf4 Fm-3m (225) -8.5071 Zr W ci2 Im-3m (229) -8.4672 Hf Mg hp2 P6 3 /mmc (194) -9.9549 Hf Cu cf4 Fm-3m (225) -9.8834 Hf W ci2 Im-3m (229) -9.7758 Al Cu cf4 Fm-3m (225) -3.7451 Al Mg hp2 P6 3 /mmc (194) -3.7125 Al W ci2 Im-3m (229) -3.6492 C C (graphite) hp4 P6 3 /mmc (194) -9.2246 Al 4 C 3 Al 4 C 3 hr21 R-3m h (166) -43.3399 Cr 2 Al MoSi 2 ti6 I4/mmm (139) -23.4592 Cr 5 Al 8 Cu 5 Zn 8 ci52 I-43m (217) -79.4286 Cr 4 Al 9 PdAl hr26 R3m (160) -73.7158 Cr 5 Al 21 Cr 5 Al 21 hr26 R3m (160) -129.4717 Cr 7 Al 43 V 7 Al 45 mc104 C2/m (12) -232.3925 Ti 3 Al Mg 3 Cd hp8 P6 3 /mmc (194) -28.1530 TiAl AuCu tp4 P4/mmm (123) -12.3157 TiAl 2 HfGa 2 ti24 I41/amd O2 (141) -16.5376 TiAl 3 TiAl3 ti8 I4/mmm (139) -20.5833 Zr 3 Al AuCu 3 cp4 Pm-3m (221) -30.5845 Zr 3 Al Ni 3 Sn hp8 P6 3 /mmc (194) -30.5249 Zr 2 Al Ni 2 In hp6 P6 3 /mmc (194) -21.9171 Zr 2 Al Al 2 Cu op6 Pnnm (58) -21.7584 Zr 5 Al 3 W 5 Si 3 ti32 I4/mcm (140) -56.9569 Zr 5 Al 3 Mn 5 Si 3 hp16 P6 3 /mcm (193) -56.7989 Zr 3 Al 2 Zr 3 Al 2 tp20 P42/mnm (136) -35.1429 Zr 4 Al 3 Zr 4 Al 3 hp7 P6/mmm (191) -48.6513 Zr 5 Al 4 Ti 5 Ga 4 hp18 P6 3 /mcm (193) -61.4826 ZrAl CrB oc8 Cmcm (63) -13.2312 ZrAl CsCl cp2 Pm-3m (221) -12.8765 Zr 2 Al 3 Zr 2 Al 3 of40 Fdd2 (43) -30.9348 ZrAl 2 MgZn 2 hp12 P6 3 /mmc (194) -17.6571 ZrAl 2 Ni 2 In hp6 P6 3 /mmc (194) -16.6210 ZrAl 3 ZrAl 3 ti16 I4/mmm (139) -21.7339 ZrAl 3 AuCu 3 cp4 Pm-3m (221) -21.6255 ZrAl 6 MnAl 6 os28 Cmcm (63) -32.4254 Hf 2 Al Al 2 Cu op6 Pnnm (58) -24.4161 Hf 5 Al 3 Mn 5 Si 3 hp16 P6 3 /mcm (193) -63.3464 Hf 3 Al 2 Zr 3 Al 2 tp20 P4 2 /mnm (136) -39.0077 Hf 4 Al 3 Zr 4 Al 3 hp7 P6/mmm (191) -53.7990 S2

HfAl CrB oc8 Cmcm (63) -13.9315 Hf 2 Al 3 Zr 2 Al 3 of40 Fdd2 (43) -33.2748 HfAl 2 MgZn 2 hp12 P6 3 /mmc (194) -18.7772 HfAl 3 ZrAl 3 ti16 I4/mmm (139) -22.7757 HfAl 3 TiAl 3 ti8 I4/mmm (139) -22.7370 HfAl 3 AuCu 3 cp4 Pm-3m (221) -22.6629 Hf 2 Al Al 2 Cu op6 Pnnm (58) -24.4161 Cr 23 C 6 Cr 23 C 6 cf116 Fm-3m (225) -279.3407 Cr 3 C Fe 3 C op16 Pnma (62) -38.4634 Cr 7 C 3 Cr 7 C 3 op40 Pnma (62) -96.2272 Cr 3 C 2 Sb 2 S 3 op20 Pnma (62) -47.9107 Ti2C Ca 33 Ge cf48 Fd-3m (227) -26.5832 TiC 0.75 NaCl cf8 Fm-3m (225) -15.9608 TiC 0.875 NaCl cf8 Fm-3m (225) -17.2629 TiC NaCl cf8 Fm-3m (225) -18.5294 TiC NiAs hp4 P63/mmc (194) -18.2598 ZrC 0.875 NaCl cf8 Fm-3m (225) -18.0886 ZrC NaCl cf8 Fm-3m (225) -19.3941 HfC 0.875 NaCl cf8 Fm-3m (225) -19.7245 HfC NaCl cf8 Fm-3m (225) -21.0731 Ti 0.75 Cr 0.25 W ci2 Im-3m (229) -8.1523 Ti 0.50 Cr 0.50 W ci2 Im-3m (229) -8.6265 Ti 0.25 Cr 0.75 W ci2 Im-3m (229) -9.1181 TiCr 2 MgCu 2 cf24 Fd-3m O2 (227) -27.3559 (Ti 0.25 Cr 0.75 )C NaCl cf8 Fm-3m (225) -18.4888 (Ti 0.50 Cr 0.50 )C NaCl cf8 Fm-3m (225) -18.4861 (Ti 0.75 Cr 0.25 )C NaCl cf8 Fm-3m (225) -18.4886 Ti(Al 0.25 Cr 0.75 ) CsCl cp2 Pm-3m (221) -16.0380 Ti(Al 0.50 Cr 0.50 ) CsCl cp2 Pm-3m (221) -14.8601 Ti(Al 0.75 Cr 0.25 ) CsCl cp2 Pm-3m (221) -13.5443 Ti 3 AlC CaTiO 3 cp5 Pm-3m (221) -39.1049 Ti 2 AlC Cr 2 AlC hp8 P6 3 /mmc (194) -31.2061 Ti 3 AlC 2 Ti 3 SiC 2 hp12 P6 3 /mmc (194) -49.8836 Ti 4 AlC 3 Ti 4 AlN 3 hp16 P6 3 /mmc (194) -68.4132 Ti 12 Al 3 C 8 Ti 4 AlN 3 hp46 P6 3 /mcm (193) -194.8696 Ti 5 AlC 4 Ti 5 AlC 4 hp20 P6 3 /mmc (194) -86.9079 Ti 6 AlC 5 Ti 6 AlC 5 hp24 P6 3 /mmc (194) -105.4024 Ti 5 Al 2 C 3 Ti 5 Al 2 C 3 hp30 P3m1 (156) -81.0849 Ti 7 Al 2 C 5 Ti 7 Al 2 C 5 hp42 P6 3 /mmc (194) -118.2952 Cr 3 AlC CaTiO 3 cp5 Pm-3m (221) -42.0260 Cr 2 AlC Cr 2 AlC hp8 P6 3 /mmc (194) -32.9787 Cr 3 AlC 2 Ti 3 SiC 2 hp12 P6 3 /mmc (194) -51.5367 Cr 4 AlC 3 Ti 4 AlN 3 hp16 P6 3 /mmc (194) -70.2047 Ti 12 Al 3 C 8 Ti 4 AlN 3 hp46 P6 3 /mcm (193) -194.8696 Cr 2 TiAlC 2 Cr 2 TiAlC 2 hp12 P6 3 /mmc (194) -51.5250 Ti 2 CrAlC 2 Cr 2 TiAlC 2 hp12 P6 3 /mmc (194) -51.5250 Cr 2 Ti 2 AlC 3 Mo 2 Ti 2 AlC 3 hp16 P6 3 /mmc (194) -70.0253 (Cr 2/3 Ti 1/3 ) 2 AlC (Mo 2/3 Sc 1/3 ) 2 AlC ms48 C2/c (15) -32.5193 ZrCr 2 MgCu2 cf24 Fd-3m O2 (227) -27.9454 Zr(Al 0.25 Cr 0.75 ) 2 MgZn 2 hp12 P6 3 /mmc (194) -25.2690 Zr(Al 0.5 Cr 0.5 ) 2 MgZn 2 hp12 P6 3 /mmc (194) -22.6693 Zr 5 Al 3 C 0.5 Mn 5 Si 3 hp16 P6 3 /mcm (193) -62.3892 S3

Zr 5 Al 3 C Mn 5 Si 3 hp16 P6 3 /mcm (193) -67.7518 Zr 3 Al 3 C 5 Zr 3 Al 3 C 5 hp22 P6 3 /mmc (194) -88.8212 Zr 2 Al 3 C 4 Zr 2 Al 3 C 4 hp18 P6 3 /mmc (194) -69.3565 ZrAl 4 C 4 ZrAl 4 C 4 hp18 P-3m1 (164) -62.7272 Zr 2 Al 4 C 5 Zr 2 Al 4 C 5 hp33 R-3m (166) -82.1074 Zr 3 Al 4 C 6 Zr 3 Al 4 C 6 hp39 R-3m (166) -101.5262 ZrAlC 2 ZrAlC 2 hp24 P6 3 /mmc (194) -31.4873 Zr 3 AlC Re 3 B op20 Cmcm (63) -41.5424 Zr 3 AlC CaTiO 3 cp5 P6 3 /mmc (194) -41.1877 Zr 2 AlC Cr 2 AlC hp8 P6 3 /mmc (194) -32.6554 Cr 2 ZrAlC 2 Cr 2 TiAlC 2 hp12 P6 3 /mmc (194) -51.6951 Ti 2 ZrAlC 2 Cr 2 TiAlC 2 hp12 P6 3 /mmc (194) -51.6341 Cr 2 Zr 2 AlC 3 Mo 2 Ti 2 AlC 3 hp16 P6 3 /mmc (194) -70.7560 (Cr 2/3 Zr 1/3 ) 2 AlC (Mo 2/3 Sc 1/3 ) 2 AlC ms48 C2/c (15) -33.2909 HfCr 2 MgNi 2 hp24 P63/mmc (194) -29.5454 Hf(Al 0.25 Cr 0.75 ) 2 MgZn 2 hp12 P63/mmc (194) -26.7872 Hf(Al 0.5 Cr 0.5 ) 2 MgZn 2 hp12 P63/mmc (194) -24.0844 Hf 3 Al 3 C 5 Zr 3 Al 3 C 5 hp22 P63/mmc (194) -93.6789 Hf 2 Al 3 C 4 Zr 2 Al 3 C 4 hp18 P63/mmc (194) -72.5183 HfAl 4 C 4 ZrAl 4 C 4 hp18 P-3m1 (164) -64.3781 Hf 2 Al 4 C 5 Zr 2 Al 4 C 5 hp33 R-3m (166) -85.4185 Hf 3 Al 4 C 6 Zr 3 Al 4 C 6 hp39 R-3m (166) -106.5092 HfAlC 2 ZrAlC 2 hp24 P6 3 /mmc (194) -33.2221 Hf 3 AlC Re 3 B op20 Cmcm (63) -45.8689 Hf 3 AlC CaTiO 3 cp5 Pm-3m (221) -45.2811 Hf 2 AlC Cr 2 AlC hp8 P6 3 /mmc (194) -35.6828 Hf 3 AlC 2 Ti 3 SiC 2 hp12 P6 3 /mmc (194) -56.8981 Hf 4 AlC 3 Ti 4 AlN 3 hp16 P6 3 /mmc (194) -77.9728 Cr 2 HfAlC 2 Cr 2 TiAlC 2 hp12 P6 3 /mmc (194) -54.9564 Hf 2 ZHrAlC 2 Cr 2 TiAlC 2 hp12 P6 3 /mmc (194) -53.3584 Cr 2 Hf 2 AlC 3 Mo 2 Ti 2 AlC 3 hp16 P6 3 /mmc (194) -74.2170 (Cr 2/3 Hf 1/3 ) 2 AlC (Mo 2/3 Sc 1/3 ) 2 AlC ms48 C2/c (15) -34.2351 S4

Fig. S1. Schematic representation of 10 collinear spin configurations considered for Cr / Zr / AlC in C2/c structure viewed along [010] where the spin direction at each Cr site is represented by a black arrow. Schematics were produced with VESTA 25. 2. XRD patterns of starting powders Fig. S2. XRD patterns of the starting powders of sample Z20 after multidirectional mixing for 24h. S5

3. d-spacings and corresponding 2θ angles Table S2. The d-spacings, corresponding 2θ angles, and relative intensities of the (hkl) reflections generated from the software starting with the lattice parameters from the refinement, together with the measured 2θ angles and relative intensities. h k l 2θ ( ) calculated d (Å) I/I max (%) calculated 2θ ( ) measured I/I max (%) measured 0 0 2 13.733 6.44284 68.05 13.72 56.26 1 1 0 19.731 4.49574 15.19 19.66 3.78-1 1 1 20.127 4.40829 1.73 20.12 2.02 2 0 0 20.127 4.40818 6.68 ---- -2 0 2 21.640 4.10334 0.84 ---- 1 1 1 21.667 4.09826 0.43 ---- -1 1 2 22.737 3.90772 0.04 ---- 1 1 2 25.430 3.49970 2.72 ---- -1 1 3 26.957 3.30482 1.75 ---- 2 0 2 26.980 3.30208 4.79 ---- 0 0 4 27.669 3.22142 22.70 27.66 11.00-2 0 4 30.353 2.94241 9.32 ---- 1 1 3 30.393 2.93864 5.97 30.39 2.18-1 1 4 32.209 2.77694 16.98 32.20 3.24-3 1 1 34.271 2.61442 45.15 34.25 21.56 0 2 0 34.288 2.61315 10.77 ---- -3 1 2 34.983 2.56284 20.27 ---- 3 1 0 35.001 2.56159 33.53 35.00 38.75 0 2 1 35.009 2.56102 33.95 ---- 1 1 4 36.123 2.48453 12.04 36.13 3.73-3 1 3 37.063 2.42363 5.80 ---- 0 2 2 37.096 2.42155 3.00 37.09 2.84 3 1 1 37.097 2.42150 2.30 ---- -1 1 5 38.133 2.35806 3.41 ---- 2 0 4 38.166 2.35609 7.01 ---- -2 2 1 39.863 2.25965 14.15 ---- -4 0 2 40.050 2.24952 5.89 ---- 2 2 0 40.080 2.24787 4.73 ---- -3 1 4 40.331 2.23450 84.18 ---- 0 2 3 40.369 2.23246 96.98 ---- 3 1 2 40.378 2.23200 100.00 40.35 100-2 2 2 40.911 2.20414 2.77 ---- 4 0 0 40.912 2.20409 6.69 ---- 2 2 1 41.548 2.17182 6.74 41.52 3.10 0 0 6 42.038 2.14761 44.49 42.03 21.49-2 0 6 42.340 2.13300 4.18 ---- 1 1 5 42.385 2.13084 5.28 ---- -2 2 3 43.149 2.09487 3.60 ---- S6

-4 0 4 44.104 2.05167 2.04 ---- 2 2 2 44.162 2.04913 0.02 ---- -1 1 6 44.541 2.03258 3.29 ---- -3 1 5 44.571 2.03126 13.26 ---- 0 2 4 44.614 2.02941 13.17 44.60 14.56 3 1 3 44.629 2.02876 11.87 ---- -2 2 4 46.438 1.95386 0.21 ---- 4 0 2 46.467 1.95271 0.33 ---- 2 2 3 47.774 1.90227 0.27 ---- 1 1 6 49.064 1.85526 0.57 ---- -3 1 6 49.598 1.83651 0.67 ---- 0 2 5 49.644 1.83491 1.07 ---- 3 1 4 49.665 1.83420 0.09 ---- -2 2 5 50.624 1.80167 1.01 ---- -1 1 7 51.345 1.77806 0.63 ---- 2 0 6 51.384 1.77680 1.16 ---- -4 0 6 52.158 1.75223 1.24 ---- 2 2 4 52.234 1.74985 0.34 ---- -5 1 2 53.543 1.71013 1.68 ---- -4 2 1 53.561 1.70958 0.35 ---- 1 3 0 53.579 1.70905 0.00 ---- -4 2 2 53.722 1.70484 0.95 ---- -5 1 1 53.723 1.70482 0.06 ---- -1 3 1 53.747 1.70413 0.62 ---- -5 1 3 54.377 1.68586 0.00 ---- 4 2 0 54.414 1.68481 0.03 ---- 1 3 1 54.425 1.68448 0.30 ---- -4 2 3 54.891 1.67129 0.33 ---- 5 1 0 54.910 1.67075 0.14 ---- -1 3 2 54.921 1.67044 0.19 ---- -3 1 7 55.277 1.66053 7.57 ---- 0 2 6 55.325 1.65918 5.51 ---- 3 1 5 55.351 1.65848 11.82 55.39 7.63-2 2 6 55.572 1.65241 0.03 ---- 4 0 4 55.622 1.65104 0.02 ---- -2 0 8 56.067 1.63897 3.81 ---- 1 1 7 56.116 1.63766 0.73 ---- -5 1 4 56.193 1.63560 0.06 ---- 4 2 1 56.248 1.63414 0.04 ---- 1 3 2 56.253 1.63401 0.04 ---- -4 2 4 57.024 1.61372 0.79 ---- -1 3 3 57.059 1.61280 0.70 ---- 5 1 1 57.061 1.61276 1.30 ---- 0 0 8 57.140 1.61071 1.11 ---- 2 2 5 57.417 1.60361 0.24 ---- S7

-1 1 8 58.519 1.57602 4.94 ---- -5 1 5 58.933 1.56593 1.67 ---- 1 3 3 59.002 1.56424 3.75 ---- 4 2 2 59.003 1.56422 0.42 ---- -4 2 5 60.057 1.53927 3.35 ---- -1 3 4 60.097 1.53834 0.07 ---- 5 1 2 60.110 1.53803 2.36 ---- -2 2 7 61.180 1.51367 3.63 ---- -6 0 2 61.360 1.50968 14.24 ---- -3 3 1 61.393 1.50895 28.16 61.41 11.22-3 1 8 61.524 1.50604 8.27 ---- 0 2 7 61.575 1.50491 9.65 ---- 3 1 6 61.605 1.50426 7.15 ---- -3 3 2 61.852 1.49883 0.09 ---- 3 3 0 61.864 1.49858 0.01 ---- -5 1 6 62.523 1.48436 4.10 ---- 1 3 4 62.601 1.48268 0.14 ---- 4 2 3 62.608 1.48254 2.67 ---- -4 0 8 63.146 1.47121 4.32 ---- -6 0 4 63.187 1.47034 3.25 ---- -3 3 3 63.231 1.46943 6.96 63.24 4.65 6 0 0 63.233 1.46939 1.40 ---- 2 2 6 63.236 1.46932 1.58 ---- 3 3 1 63.254 1.46895 5.15 ---- 1 1 8 63.544 1.46295 3.60 ---- -4 2 6 63.915 1.45534 0.85 ---- -1 3 5 63.960 1.45443 4.86 ---- 5 1 3 63.984 1.45394 2.13 ---- -3 3 4 65.497 1.42397 0.27 ---- 3 3 2 65.530 1.42333 1.43 ---- -1 1 9 66.077 1.41288 1.19 ---- 2 0 8 66.121 1.41203 1.26 ---- -5 1 7 66.893 1.39761 0.71 ---- 1 3 5 66.980 1.3960 1.28 ---- 4 2 4 66.992 1.39578 0.33 ---- -2 2 8 67.391 1.38847 2.20 ---- 4 0 6 67.458 1.38726 3.05 ---- -3 1 9 68.305 1.37212 0.41 ---- 0 2 8 68.359 1.37116 0.03 ---- 3 1 7 68.392 1.37057 0.02 ---- -4 2 7 68.533 1.36810 0.59 ---- -6 0 6 68.551 1.36778 4.65 ---- -1 3 6 68.581 1.36725 0.46 ---- -3 3 5 68.604 1.36685 9.76 ---- 5 1 4 68.616 1.36665 0.02 ---- S8

6 0 2 68.639 1.36625 6.06 68.63 4.36 3 3 3 68.648 1.36609 11.9 ---- 2 2 7 69.647 1.34892 6.56 69.64 1.22-2 0 10 71.331 1.32115 0.09 ---- 1 1 9 71.384 1.32029 0.36 ---- -5 1 8 71.988 1.31070 0.43 ---- 1 3 6 72.083 1.30921 0.00 ---- 4 2 5 72.100 1.30895 0.31 ---- -6 2 2 72.210 1.30721 4.77 ---- 0 4 0 72.251 1.30657 5.02 72.25 1.75-3 3 6 72.508 1.30257 0.00 ---- 3 3 4 72.562 1.30175 0.01 ---- -6 2 3 72.629 1.30070 6.88 ---- -6 2 1 72.651 1.30037 8.57 72.66 3.40 0 4 1 72.680 1.29991 6.65 ---- 0 0 10 73.424 1.28857 2.04 ---- -4 2 8 73.863 1.28199 0.14 ---- -6 2 4 73.901 1.28142 0.16 ---- -1 3 7 73.915 1.28122 1.04 ---- 6 2 0 73.944 1.28079 0.06 ---- 5 1 5 73.959 1.28057 0.01 ---- 0 4 2 73.963 1.28051 0.19 ---- -1 1 10 74.067 1.27897 1.27 ---- -2 2 9 74.186 1.27721 5.12 ---- 4. Magnetic information Table S3. Calculated energy and corresponding structural and magnetic information for (Cr 2/3 Zr 1/3 ) 2 AlC when considering different spin configurations. Relaxation performed using the PBE exchange-correlation functional. Spin configuration Space group a (Å) b (Å) c (Å) β ( ) E NM (mev/atom) magnetic moment (µ B / Cr atom) NM 15 9.0049 5.2201 13.2170 103.3539 0 N/A FM 15 9.0074 5.2194 13.2158 103.3636-0.2 0.23 AFM1 X2 goes to the NM state goes to the NM state A2 15 9.0056 5.2205 13.2183 103.3565-0.01 0.03 in-a1 in-a2 in-a3 in-a4 goes to the NM state goes to the NM state goes to the NM state goes to the FM state S9

Table S4. Calculated energy and corresponding structural and magnetic information for (Cr 2/3 Zr 1/3 ) 2 AlC when considering different spin configurations. Relaxation performed using the PBE exchange-correlation functional with +U method where U eff = 1 ev. Spin configuration Space group a (Å) b (Å) c (Å) β ( ) E NM (mev/atom) magnetic moment (µ B / Cr atom) NM 15 9.0036 5.2178 13.2363 103.3530 0 N/A FM 15 9.0404 5.2336 13.2410 103.3060-9.5 0.91 AFM1 15 9.0567 5.2402 13.2924 103.2562-10 1.22 X2 15 9.0618 5.2404 13.2744 103.3700-16 1.27 A2 15 9.0439 5.2289 13.2743 103.1953-7.2 1.02 in-a1 15 9.0089 5.2208 13.2323 103.3549-0.1 0.16 in-a2 15 9.0166 5.2220 13.2366 103.3924-0.7 0.37 in-a3 15 9.0160 5.2216 13.2502 103.3418-1.3 0.53 in-a4 15 9.0052 5.2183 13.2325 103.3535-0.1 0.23 S10