Cu1Te2
MatHub2d-577-Cu1Te2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-8.257 |
| Free energy / atom (eV) |
-2.752 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.916 | 3.916 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.984 | 3.984 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.835 eV |
| Vacuum level |
2.320 eV |
| VBM |
-1.836 eV |
| CBM |
-1.834 eV |
| Work function |
4.155 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.835 eV |
| Vacuum level |
2.320 eV |
| VBM |
-1.836 eV |
| CBM |
-1.834 eV |
| Work function |
4.155 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
28.274 |
10.085 |
-0.000 |
| yy |
10.085 |
28.274 |
0.000 |
| xy |
-0.000 |
0.000 |
9.094 |
| Phonon mode at Γ point (THz) |
| -0.012 |
| -0.006 |
| -0.006 |
| 2.028 |
| 2.028 |
| 3.896 |
| 3.926 |
| 3.926 |
| 5.334 |
| Property |
Value |
| from where |
c2db-480 |
