Pd2Te2
MatHub2d-973-Pd2Te2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-12.696 |
| Free energy / atom (eV) |
-3.174 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.980 | 3.980 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.874 | 3.874 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.897 eV |
| Vacuum level |
2.888 eV |
| VBM |
-1.900 eV |
| CBM |
-1.897 eV |
| Work function |
4.785 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.897 eV |
| Vacuum level |
2.888 eV |
| VBM |
-1.900 eV |
| CBM |
-1.897 eV |
| Work function |
4.785 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
7.544 |
20.282 |
-0.000 |
| yy |
20.282 |
7.544 |
0.000 |
| xy |
-0.000 |
0.000 |
-6.369 |
| Phonon mode at Γ point (THz) |
| -0.691 |
| -0.691 |
| -0.000 |
| 0.001 |
| 0.001 |
| 2.020 |
| 4.914 |
| 5.535 |
| 5.560 |
| 5.560 |
| 5.566 |
| 5.566 |
| Property |
Value |
| from where |
c2db-1673 |
