Au1Te2
MatHub2d-78-Au1Te2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.01 |
| Free energy (eV) |
-6.802 |
| Free energy / atom (eV) |
-2.267 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.852 | 3.852 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.884 | 3.884 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-1.847 eV |
| Vacuum level |
2.365 eV |
| VBM |
-1.856 eV |
| CBM |
-1.843 eV |
| Work function |
4.212 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-1.847 eV |
| Vacuum level |
2.365 eV |
| VBM |
-1.856 eV |
| CBM |
-1.843 eV |
| Work function |
4.212 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
11.095 |
6.846 |
0.000 |
| yy |
6.846 |
11.095 |
-0.000 |
| xy |
0.000 |
-0.000 |
2.124 |
| Phonon mode at Γ point (THz) |
| -0.001 |
| -0.001 |
| -0.001 |
| 2.139 |
| 2.139 |
| 2.226 |
| 2.226 |
| 3.573 |
| 4.017 |
| Property |
Value |
| from where |
c2db-453 |
