Ni2Te6
MatHub2d-1635-Ni2Te6
| Property |
Value |
| Space group |
(11, 'P2_1/m') |
| Crystal system |
rectangular |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-24.009 |
| Free energy / atom (eV) |
-3.001 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.594 | 3.711 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.491 | 3.710 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.975 eV |
| Vacuum level |
3.348 eV |
| VBM |
-0.975 eV |
| CBM |
-0.975 eV |
| Work function |
4.323 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.975 eV |
| Vacuum level |
3.348 eV |
| VBM |
-0.975 eV |
| CBM |
-0.975 eV |
| Work function |
4.323 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
19.857 |
7.004 |
0.000 |
| yy |
7.004 |
61.926 |
-0.000 |
| xy |
0.000 |
-0.000 |
6.361 |
| Phonon mode at Γ point (THz) |
| -0.012 |
| -0.011 |
| -0.002 |
| 0.489 |
| 0.619 |
| 0.864 |
| 0.978 |
| 1.261 |
| 1.673 |
| 1.767 |
| 2.732 |
| 2.920 |
| 3.372 |
| 3.383 |
| 3.393 |
| 3.677 |
| 3.984 |
| 3.996 |
| 4.388 |
| 4.399 |
| 6.959 |
| 6.983 |
| 7.282 |
| 7.329 |
| Property |
Value |
| from where |
c2db-1765 |
