Au1Br2
MatHub2d-64-Au1Br2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-4.528 |
| Free energy / atom (eV) |
-1.509 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.063 | 4.063 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.027 | 4.027 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.624 eV |
| Vacuum level |
1.844 eV |
| VBM |
-4.625 eV |
| CBM |
-4.624 eV |
| Work function |
6.468 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.624 eV |
| Vacuum level |
1.844 eV |
| VBM |
-4.625 eV |
| CBM |
-4.624 eV |
| Work function |
6.468 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
7.472 |
18.602 |
0.000 |
| yy |
18.602 |
7.472 |
0.000 |
| xy |
0.000 |
0.000 |
-5.565 |
| Phonon mode at Γ point (THz) |
| -2.635 |
| -2.635 |
| -0.004 |
| -0.004 |
| -0.002 |
| 3.180 |
| 3.180 |
| 3.209 |
| 3.707 |
| Property |
Value |
| from where |
c2db-847 |
