Au1Se2
MatHub2d-75-Au1Se2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-7.497 |
| Free energy / atom (eV) |
-2.499 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.806 | 3.806 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.767 | 3.767 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.271 eV |
| Vacuum level |
1.806 eV |
| VBM |
-3.272 eV |
| CBM |
-3.267 eV |
| Work function |
5.076 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.271 eV |
| Vacuum level |
1.806 eV |
| VBM |
-3.272 eV |
| CBM |
-3.267 eV |
| Work function |
5.076 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
40.810 |
9.876 |
0.000 |
| yy |
9.876 |
40.810 |
0.000 |
| xy |
0.000 |
0.000 |
15.467 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| -0.002 |
| -0.001 |
| 1.814 |
| 1.814 |
| 5.059 |
| 5.581 |
| 5.582 |
| 5.582 |
| Property |
Value |
| from where |
c2db-450 |
