Au1Br2
MatHub2d-65-Au1Br2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-4.182 |
| Free energy / atom (eV) |
-1.394 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.843 | 3.843 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.826 | 3.826 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.613 eV |
| Vacuum level |
2.084 eV |
| VBM |
-4.614 eV |
| CBM |
-4.612 eV |
| Work function |
6.697 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.613 eV |
| Vacuum level |
2.084 eV |
| VBM |
-4.614 eV |
| CBM |
-4.612 eV |
| Work function |
6.697 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
25.307 |
17.583 |
0.000 |
| yy |
17.583 |
25.307 |
0.000 |
| xy |
0.000 |
0.000 |
3.862 |
| Phonon mode at Γ point (THz) |
| -3.490 |
| -3.490 |
| -1.359 |
| -1.359 |
| -0.002 |
| -0.001 |
| -0.001 |
| 3.860 |
| 4.261 |
| Property |
Value |
| from where |
c2db-970 |
