Au1Te2
MatHub2d-77-Au1Te2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.01 |
| Free energy (eV) |
-6.965 |
| Free energy / atom (eV) |
-2.322 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.029 | 4.029 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.004 | 4.004 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-2.416 eV |
| Vacuum level |
2.241 eV |
| VBM |
-2.422 eV |
| CBM |
-2.415 eV |
| Work function |
4.657 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-2.416 eV |
| Vacuum level |
2.241 eV |
| VBM |
-2.422 eV |
| CBM |
-2.415 eV |
| Work function |
4.657 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
35.862 |
10.089 |
-0.000 |
| yy |
10.089 |
35.862 |
0.000 |
| xy |
-0.000 |
0.000 |
12.886 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| -0.001 |
| -0.001 |
| 1.635 |
| 1.635 |
| 3.761 |
| 4.286 |
| 4.349 |
| 4.349 |
| Property |
Value |
| from where |
c2db-1826 |
