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Θυώνη Δαμασκηνός
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1 Supporting Information Prediction of Novel High-Pressure Structures of Magnesium Niobium Dihydride Chuanzhao Zhang,,, Guoliang Sun, Jingjing Wang, Cheng Lu,*,, Yuanyuan Jin, Xiaoyu Kuang,*, and Andreas Hermann*, Institute of Atomic and Molecular Physics, Sichuan University, Chengdu , China Department of Physics, Nanyang Normal University, Nanyang , China Department of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou , China Department of Physics and High Pressure Science and Engineering Center, University of Nevada, Las Vegas, Nevada 89154, United States Centre for Science at Extreme Conditions and SUPA, School of Physics and Astronomy, The University of Edinburgh, Edinburgh EH93JZ, United Kingdom * * * S-1

2 Figure S1. Predicted structures of MgH2. S-2

3 Figure S2. Volume-pressure relations for MgH 2. S-3

4 Figure S3. Phonon dispersion curves of five considered MgH 2 phases: (a) α-mgh 2 at 1 atm, (b) γ-mgh 2 at 5 GPa, (c) δ-mgh 2 at 10 GPa, (d) ε-mgh 2 at 100 GPa, and (e) ζ-mgh 2 at 180 GPa. S-4

5 Figure S4. Electronic band structures and densities of states for five considered MgH 2 phases: (a) α-mgh 2 at 1 atm, (b) γ-mgh 2 at 5 GPa, (c) δ-mgh 2 at 10 GPa, (d) ε-mgh 2 at 100 GPa, and (e) ζ-mgh 2 at 180 GPa. S-5

6 Figure S5. Electronic localization function for five considered MgH 2 compounds: (a) (001) plane for α-mgh 2 at 1 atm, (b) (010) plane for γ-mgh 2 at 5 GPa, (c) (001) plane for δ-mgh 2 at 10 GPa, (d) (010) plane for ε-mgh 2 at 100 GPa, and (e) (001) plane for ζ-mgh 2 at 180 GPa. S-6

7 Figure S6. Predicted structures of NbH 2. S-7

8 Figure S7. Volume-pressure relations for NbH 2. S-8

9 Figure S8. Phonon dispersion curves of two considered NbH 2 compounds: (a) the Fm-3m phase at 1 atm and (b) Pnma phase at 100 GPa. S-9

10 Figure S9. Electronic band structures and densities of states for two considered NbH 2 compounds: (a) the Fm-3m phase at 1 atm and (b) Pnma phase at 100 GPa. S-10

11 Figure S10. Electronic localization function for two considered NbH 2 phases: (a) (110) plane for the Fm-3m phase at 1 atm and (b) (010) plane for the Pnma phase at 100 GPa. S-11

12 Figure S11. Predicted structures of MgNbH 2. S-12

13 Figure S12. Enthalpy-pressure relations for Mg with respect to the P6 3 /mmc phase. S-13

14 Figure S13. Enthalpy-pressure relations for Nb with respect to the Im-3m phase. S-14

15 Figure S14. Volume-pressure relations for MgNbH 2. S-15

16 Table S1. Structural information of the predicted structures for MgH 2 at ambient pressure. Phase P4 2 /mnm (136) P2 1 /m (11) P4/nmm (129) P-62m (189) P6 3 /mmc (194) Pbc2 1 (29) Pnma (62) Pbcn (60) Pbca (61) Lattice parameters (Å, ) a= b= c= a= b= c= β= a= b= c= a= b= c= γ=120 a= b= c= γ=120 a= b= c= a= b= c= a= b= c= a= b= Atom coordinates (fractional) Atom x y z Mg1(2a) H1(4f) Mg1(2e) Mg2(2e) Mg3(2e) H1(2e) H2(2e) H3(2e) H4(2e) H5(2e) H6(2e) Mg1(2c) H1(2a) H2(2c) Mg1(2d) Mg2(1a) H1(3g) H2(3f) Mg1(2d) H1(2c) H2(2a) Mg1(4a) H1(4a) H2(4a) Mg1(4c) H1(4c) H2(4c) Mg1(4c) H1(8d) Mg1(8c) H1(8c) S-16

17 c= H2(8c) P6 3 (173) Pa-3 (205) Fm-3m (225) I4 1 /amd (141) Pnnm (58) a= b= c= γ=120 a= b= c= a= b= c= a= b= c= a= b= c= Mg1(2c) H1(2d) H2(2a) Mg1(4a) H1(8c) Mg1(4a) H1(8c) Mg1(4b) H1(8e) Mg1(2b) H1(4g) S-17

18 Table S2. Structural information of five considered MgH 2 phases. Phase Pressure Lattice parameters (Ǻ, ) α-mgh 2 1 atm a=4.506, b=4.506, c=3.007 γ-mgh 2 5 GPa a=4.372, b=5.245, c=4.784 δ-mgh 2 10 GPa a=4.705, b=4.434, c=4.451 ε-mgh GPa a=4.259, b=2.626, c=5.009 ζ-mgh GPa a=2.734, b=2.734, c=3.529, γ=120 Atom coordinates (fractional) Atom x y z Mg1(2b) H1(4g) Mg1(4c) H1(8d) Mg1(4a) H1(4a) H2(4a) Mg1(4c) H1(4c) H2(4c) Mg1(2d) H1(2c) H2(2a) S-18

19 Table S3. The calculated Bader charges of Mg and H atoms in five considered MgH 2 crystals. Phase Pressure Atom Charge value (e) ω (e) α-mgh 2 1 atm Mg H γ-mgh 2 5 GPa Mg H δ-mgh 2 10 GPa Mg H ε-mgh GPa Mg H ζ-mgh GPa Mg H ω is the charge transfer from Mg to a H atom. S-19

20 Table S4. Structural information of the predicted structures for NbH 2 at ambient pressure. Phase Pnma (62) Fm-3m (225) P6 3 mc (186) P4/nmm (129) P-3m1 (164) Lattice parameters (Å, ) a= b= c= a= b= c= a= b= c= γ=120 a= b= c= a= b= c= γ=120 Atom coordinates (fractional) Atom x y z Nb1(4c) H1(4c) H2(4c) Nb1(4b) H1(8c) Nb1(2b) H1(2b) H2(2a) Nb1(2c) H1(2c) H2(2a) Nb1(2d) H1(2d) H2(1b) H3(1a) S-20

21 Table S5. Structural information of two considered NbH 2 phases. Phase Fm-3m (225) Pnma (62) Pressure Lattice parameters (Ǻ, ) 1 atm a=4.577, b=4.577, c= GPa a=4.696, b=2.862, c=5.092 Atom coordinates (fractional) Atom x y z Nb1(4b) H1(8c) Nb1(4c) H1(4c) H2(4c) S-21

22 Table S6. The calculated Bader charges of Nb and H atoms in two considered NbH 2 crystals. Phase Pressure Atom Charge value (e) ω (e) Fm-3m 1 atm Nb H Pnma 100 GPa Nb H ω is the charge transfer from Nb to a H atom. S-22

23 Table S7. Structural information of the predicted structures for MgNbH 2 at ambient pressure. Phase Pmmn (59) P-6m2 (187) Cmcm (63) P4/mmm (123) Pmma (51) Lattice parameters (Å, ) a= b= c= a= b= c= γ=120 a= b= c= a= b= c= a= b= c= Atom coordinates (fractional) Atom x y z Mg1(2b) Nb1(2b) H1(2a) H2(2a) Mg1(1d) Nb1(1a) H1(2i) Mg1(4c) Nb1(4c) H1(4c) H2(4a) Mg1(1d) Nb1(1a) H1(1b) H2(1c) Mg1(2f) Nb1(2e) H1(2c) H2(2b) S-23

24 Table S8. Calculated elastic constants C ij (GPa), bulk modulus B (GPa), shear modulus G (GPa), Young s modulus E (GPa), B/G and Poisson s ratio ν for two stable MgNbH 2 compounds: (a) the P-6m2 phase at 100 GPa and (b) the Cmcm phase at 160 GPa. Phase C 11 C 12 C 13 C 22 C 23 C 33 C 44 C 55 C 66 B G E B/G ν P-6m Cmcm S-24

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