Mg2O4Si1
MatHub2d-1809-Mg2O4Si1
| Property |
Value |
| Space group |
(123, 'P4/mmm') |
| Crystal system |
square |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-33.167 |
| Free energy / atom (eV) |
-4.738 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.497 | 3.497 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.519 | 3.519 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.409 eV |
| Vacuum level |
1.571 eV |
| VBM |
-1.409 eV |
| CBM |
-1.408 eV |
| Work function |
2.980 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.409 eV |
| Vacuum level |
1.571 eV |
| VBM |
-1.409 eV |
| CBM |
-1.408 eV |
| Work function |
2.980 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
138.949 |
14.991 |
-0.000 |
| yy |
14.991 |
138.949 |
0.000 |
| xy |
-0.000 |
0.000 |
3.311 |
| Phonon mode at Γ point (THz) |
| -4.125 |
| -4.125 |
| -3.626 |
| -3.626 |
| -0.014 |
| 0.005 |
| 0.005 |
| 5.082 |
| 5.082 |
| 7.243 |
| 7.243 |
| 8.554 |
| 9.665 |
| 10.003 |
| 10.930 |
| 10.930 |
| 15.498 |
| 23.435 |
| 23.435 |
| 26.546 |
| 28.757 |
| Property |
Value |
| from where |
JVASP-28252 |
