Cu1Se2
MatHub2d-574-Cu1Se2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-8.738 |
| Free energy / atom (eV) |
-2.913 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.399 | 3.399 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.428 | 3.428 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.446 eV |
| Vacuum level |
1.796 eV |
| VBM |
-3.446 eV |
| CBM |
-3.446 eV |
| Work function |
5.242 eV |
| Direct gap |
Yes |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.446 eV |
| Vacuum level |
1.796 eV |
| VBM |
-3.446 eV |
| CBM |
-3.446 eV |
| Work function |
5.242 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
16.209 |
4.425 |
-0.000 |
| yy |
4.425 |
16.209 |
0.000 |
| xy |
-0.000 |
0.000 |
5.892 |
| Phonon mode at Γ point (THz) |
| -0.022 |
| -0.022 |
| -0.006 |
| 1.806 |
| 1.806 |
| 4.362 |
| 6.280 |
| 6.280 |
| 6.858 |
| Property |
Value |
| from where |
c2db-1848 |
