Cu2Te2
MatHub2d-583-Cu2Te2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-10.815 |
| Free energy / atom (eV) |
-2.704 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.393 | 4.393 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.434 | 4.434 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.879 eV |
| Vacuum level |
2.065 eV |
| VBM |
-1.879 eV |
| CBM |
-1.878 eV |
| Work function |
3.944 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.879 eV |
| Vacuum level |
2.065 eV |
| VBM |
-1.879 eV |
| CBM |
-1.878 eV |
| Work function |
3.944 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
56.431 |
28.647 |
0.000 |
| yy |
28.647 |
56.431 |
-0.000 |
| xy |
0.000 |
-0.000 |
13.892 |
| Phonon mode at Γ point (THz) |
| -0.547 |
| -0.547 |
| -0.014 |
| -0.014 |
| -0.009 |
| 2.198 |
| 2.673 |
| 4.503 |
| 5.212 |
| 5.212 |
| 5.296 |
| 5.296 |
| Property |
Value |
| from where |
c2db-1618 |
