Te6Zr2
MatHub2d-1719-Te6Zr2
| Property |
Value |
| Space group |
(59, 'Pmmn') |
| Crystal system |
rectangular |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-41.482 |
| Free energy / atom (eV) |
-5.185 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.953 | 5.958 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.937 | 5.963 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.045 eV |
| Vacuum level |
3.894 eV |
| VBM |
-1.046 eV |
| CBM |
-1.045 eV |
| Work function |
4.939 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.045 eV |
| Vacuum level |
3.894 eV |
| VBM |
-1.046 eV |
| CBM |
-1.045 eV |
| Work function |
4.939 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
62.939 |
7.877 |
-0.000 |
| yy |
7.877 |
115.285 |
0.000 |
| xy |
-0.000 |
0.000 |
13.943 |
| Phonon mode at Γ point (THz) |
| Property |
Value |
| from where |
c2db-1816 |
