Ni2S6
MatHub2d-1633-Ni2S6
| Property |
Value |
| Space group |
(11, 'P2_1/m') |
| Crystal system |
rectangular |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-30.496 |
| Free energy / atom (eV) |
-3.812 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.596 | 3.359 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.659 | 3.299 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.034 eV |
| Vacuum level |
3.287 eV |
| VBM |
-2.035 eV |
| CBM |
-2.034 eV |
| Work function |
5.321 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.034 eV |
| Vacuum level |
3.287 eV |
| VBM |
-2.035 eV |
| CBM |
-2.034 eV |
| Work function |
5.321 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
59.015 |
24.953 |
0.000 |
| yy |
24.953 |
-41.757 |
0.000 |
| xy |
0.000 |
0.000 |
11.319 |
| Phonon mode at Γ point (THz) |
| Property |
Value |
| from where |
c2db-1763 |
