Pd1Te2
MatHub2d-969-Pd1Te2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.07 |
| Free energy (eV) |
-10.230 |
| Free energy / atom (eV) |
-3.410 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.023 | 4.023 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.002 | 4.002 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.07 eV |
| E-fermi |
-2.241 eV |
| Vacuum level |
2.166 eV |
| VBM |
-2.292 eV |
| CBM |
-2.217 eV |
| Work function |
4.407 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.07 eV |
| E-fermi |
-2.241 eV |
| Vacuum level |
2.166 eV |
| VBM |
-2.292 eV |
| CBM |
-2.217 eV |
| Work function |
4.407 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
43.621 |
14.514 |
-0.000 |
| yy |
14.514 |
43.621 |
-0.000 |
| xy |
-0.000 |
-0.000 |
14.554 |
| Phonon mode at Γ point (THz) |
| -0.003 |
| -0.001 |
| -0.001 |
| 3.510 |
| 3.510 |
| 4.099 |
| 5.854 |
| 5.854 |
| 5.986 |
| Property |
Value |
| from where |
shu-61 |
