Au2Br6
MatHub2d-79-Au2Br6
| Property |
Value |
| Space group |
(162, 'P-31m') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-12.342 |
| Free energy / atom (eV) |
-1.543 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.847 | 6.847 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.804 | 6.804 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.813 eV |
| Vacuum level |
1.569 eV |
| VBM |
-5.014 eV |
| CBM |
-4.610 eV |
| Work function |
6.382 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.813 eV |
| Vacuum level |
1.569 eV |
| VBM |
-5.014 eV |
| CBM |
-4.610 eV |
| Work function |
6.382 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
5.625 |
8.711 |
0.000 |
| yy |
8.711 |
5.625 |
0.000 |
| xy |
0.000 |
0.000 |
-1.543 |
| Phonon mode at Γ point (THz) |
| -2.720 |
| -2.720 |
| -0.872 |
| -0.872 |
| -0.003 |
| -0.003 |
| -0.002 |
| 1.261 |
| 1.281 |
| 1.281 |
| 1.521 |
| 1.631 |
| 2.020 |
| 2.020 |
| 2.342 |
| 2.342 |
| 2.576 |
| 4.152 |
| 4.234 |
| 4.253 |
| 4.286 |
| 4.286 |
| 4.792 |
| 4.792 |
| Property |
Value |
| from where |
c2db-1102 |
