Ni2S2
MatHub2d-884-Ni2S2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-13.464 |
| Free energy / atom (eV) |
-3.366 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.648 | 3.648 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.604 | 3.604 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.807 eV |
| Vacuum level |
2.015 eV |
| VBM |
-2.810 eV |
| CBM |
-2.803 eV |
| Work function |
4.822 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.807 eV |
| Vacuum level |
2.015 eV |
| VBM |
-2.810 eV |
| CBM |
-2.803 eV |
| Work function |
4.822 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
112.681 |
96.386 |
0.000 |
| yy |
96.386 |
112.681 |
-0.000 |
| xy |
0.000 |
-0.000 |
8.147 |
| Phonon mode at Γ point (THz) |
| -0.006 |
| -0.001 |
| -0.001 |
| 2.014 |
| 2.014 |
| 5.472 |
| 5.833 |
| 7.558 |
| 12.659 |
| 12.659 |
| 13.030 |
| 13.030 |
| Property |
Value |
| from where |
c2db-1663 |
