Cu1Te2
MatHub2d-576-Cu1Te2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-8.177 |
| Free energy / atom (eV) |
-2.726 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.499 | 3.499 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.476 | 3.476 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.160 eV |
| Vacuum level |
2.887 eV |
| VBM |
-2.162 eV |
| CBM |
-2.155 eV |
| Work function |
5.047 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.160 eV |
| Vacuum level |
2.887 eV |
| VBM |
-2.162 eV |
| CBM |
-2.155 eV |
| Work function |
5.047 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
-261.364 |
294.550 |
-0.000 |
| yy |
294.550 |
-261.364 |
0.000 |
| xy |
-0.000 |
0.000 |
-277.957 |
| Phonon mode at Γ point (THz) |
| -0.005 |
| 0.000 |
| 0.000 |
| 0.095 |
| 0.095 |
| 2.619 |
| 3.408 |
| 3.408 |
| 4.661 |
| Property |
Value |
| from where |
c2db-479 |
