Pd1Te2
MatHub2d-970-Pd1Te2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-9.964 |
| Free energy / atom (eV) |
-3.321 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.037 | 4.037 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.973 | 3.973 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.645 eV |
| Vacuum level |
2.119 eV |
| VBM |
-1.646 eV |
| CBM |
-1.640 eV |
| Work function |
3.765 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.645 eV |
| Vacuum level |
2.119 eV |
| VBM |
-1.646 eV |
| CBM |
-1.640 eV |
| Work function |
3.765 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
24.254 |
9.500 |
-0.000 |
| yy |
9.500 |
24.254 |
0.000 |
| xy |
-0.000 |
0.000 |
7.377 |
| Phonon mode at Γ point (THz) |
| -0.007 |
| -0.002 |
| -0.002 |
| 2.836 |
| 2.836 |
| 4.034 |
| 4.560 |
| 4.560 |
| 4.794 |
| Property |
Value |
| from where |
c2db-579 |
