Au2S2
MatHub2d-86-Au2S2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-9.467 |
| Free energy / atom (eV) |
-2.367 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.992 | 3.992 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.968 | 3.968 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.646 eV |
| Vacuum level |
2.156 eV |
| VBM |
-3.655 eV |
| CBM |
-3.641 eV |
| Work function |
5.803 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.646 eV |
| Vacuum level |
2.156 eV |
| VBM |
-3.655 eV |
| CBM |
-3.641 eV |
| Work function |
5.803 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
35.709 |
27.547 |
0.000 |
| yy |
27.547 |
35.709 |
-0.000 |
| xy |
0.000 |
-0.000 |
4.081 |
| Phonon mode at Γ point (THz) |
| -0.003 |
| -0.001 |
| -0.001 |
| 0.312 |
| 0.312 |
| 1.203 |
| 3.689 |
| 3.891 |
| 8.348 |
| 8.348 |
| 8.428 |
| 8.428 |
| Property |
Value |
| from where |
c2db-1603 |
