Au2Se2
MatHub2d-87-Au2Se2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-8.474 |
| Free energy / atom (eV) |
-2.119 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.151 | 4.151 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.141 | 4.141 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.590 eV |
| Vacuum level |
2.038 eV |
| VBM |
-3.594 eV |
| CBM |
-3.585 eV |
| Work function |
5.627 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.590 eV |
| Vacuum level |
2.038 eV |
| VBM |
-3.594 eV |
| CBM |
-3.585 eV |
| Work function |
5.627 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
41.453 |
33.380 |
-0.000 |
| yy |
33.380 |
41.453 |
0.000 |
| xy |
-0.000 |
0.000 |
4.037 |
| Phonon mode at Γ point (THz) |
| -0.001 |
| 0.001 |
| 0.001 |
| 0.151 |
| 0.151 |
| 1.378 |
| 3.051 |
| 3.210 |
| 5.353 |
| 5.353 |
| 5.402 |
| 5.402 |
| Property |
Value |
| from where |
c2db-1604 |
