Au1S2
MatHub2d-74-Au1S2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-7.487 |
| Free energy / atom (eV) |
-2.496 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.593 | 3.593 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.620 | 3.620 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.612 eV |
| Vacuum level |
1.782 eV |
| VBM |
-3.612 eV |
| CBM |
-3.612 eV |
| Work function |
5.394 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.612 eV |
| Vacuum level |
1.782 eV |
| VBM |
-3.612 eV |
| CBM |
-3.612 eV |
| Work function |
5.394 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
25.935 |
-9.538 |
0.000 |
| yy |
-9.538 |
25.935 |
0.000 |
| xy |
0.000 |
0.000 |
17.736 |
| Phonon mode at Γ point (THz) |
| -5.656 |
| -5.656 |
| -0.002 |
| 0.004 |
| 0.004 |
| 4.353 |
| 4.353 |
| 7.095 |
| 7.860 |
| Property |
Value |
| from where |
c2db-449 |
