Ni2S2
MatHub2d-1827-Ni2S2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-14.231 |
| Free energy / atom (eV) |
-3.558 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.807 | 3.807 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.673 | 3.673 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.796 eV |
| Vacuum level |
1.635 eV |
| VBM |
-3.802 eV |
| CBM |
-3.793 eV |
| Work function |
5.431 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.796 eV |
| Vacuum level |
1.635 eV |
| VBM |
-3.802 eV |
| CBM |
-3.793 eV |
| Work function |
5.431 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
33.748 |
29.343 |
0.000 |
| yy |
29.343 |
33.748 |
0.000 |
| xy |
0.000 |
0.000 |
20.557 |
| Phonon mode at Γ point (THz) |
| -0.020 |
| -0.009 |
| -0.009 |
| 3.174 |
| 3.961 |
| 3.961 |
| 8.963 |
| 8.963 |
| 9.153 |
| 9.283 |
| 9.283 |
| 9.862 |
| Property |
Value |
| from where |
c2db-781 |
