Cu1Se2
MatHub2d-575-Cu1Se2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-9.079 |
| Free energy / atom (eV) |
-3.026 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.844 | 3.844 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.849 | 3.849 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.489 eV |
| Vacuum level |
0.991 eV |
| VBM |
-2.490 eV |
| CBM |
-2.489 eV |
| Work function |
3.480 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.489 eV |
| Vacuum level |
0.991 eV |
| VBM |
-2.490 eV |
| CBM |
-2.489 eV |
| Work function |
3.480 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
35.658 |
20.718 |
-0.000 |
| yy |
20.718 |
35.658 |
0.000 |
| xy |
-0.000 |
0.000 |
7.470 |
| Phonon mode at Γ point (THz) |
| -0.005 |
| -0.005 |
| -0.003 |
| 1.787 |
| 1.787 |
| 3.249 |
| 3.249 |
| 3.340 |
| 8.260 |
| Property |
Value |
| from where |
c2db-478 |
