Au1S2
MatHub2d-73-Au1S2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-8.203 |
| Free energy / atom (eV) |
-2.734 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.656 | 3.656 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.610 | 3.610 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.480 eV |
| Vacuum level |
2.824 eV |
| VBM |
-3.482 eV |
| CBM |
-3.480 eV |
| Work function |
6.304 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.480 eV |
| Vacuum level |
2.824 eV |
| VBM |
-3.482 eV |
| CBM |
-3.480 eV |
| Work function |
6.304 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
-80.193 |
140.809 |
0.000 |
| yy |
140.809 |
-80.193 |
-0.000 |
| xy |
0.000 |
-0.000 |
-110.501 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| -0.002 |
| -0.001 |
| 0.525 |
| 0.525 |
| 8.027 |
| 8.027 |
| 8.033 |
| 8.360 |
| Property |
Value |
| from where |
c2db-448 |
