Au1Se2
MatHub2d-76-Au1Se2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-7.041 |
| Free energy / atom (eV) |
-2.347 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.632 | 3.632 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.687 | 3.687 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.088 eV |
| Vacuum level |
1.847 eV |
| VBM |
-3.091 eV |
| CBM |
-3.088 eV |
| Work function |
4.935 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.088 eV |
| Vacuum level |
1.847 eV |
| VBM |
-3.091 eV |
| CBM |
-3.088 eV |
| Work function |
4.935 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
28.999 |
-8.386 |
0.000 |
| yy |
-8.386 |
28.999 |
0.000 |
| xy |
0.000 |
0.000 |
18.692 |
| Phonon mode at Γ point (THz) |
| -0.504 |
| -0.504 |
| -0.002 |
| 0.002 |
| 0.002 |
| 2.860 |
| 2.860 |
| 4.881 |
| 5.111 |
| Property |
Value |
| from where |
c2db-451 |
