Ni2Se2
MatHub2d-1828-Ni2Se2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-12.731 |
| Free energy / atom (eV) |
-3.183 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.893 | 3.893 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.761 | 3.761 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.407 eV |
| Vacuum level |
1.535 eV |
| VBM |
-3.408 eV |
| CBM |
-3.407 eV |
| Work function |
4.943 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.407 eV |
| Vacuum level |
1.535 eV |
| VBM |
-3.408 eV |
| CBM |
-3.407 eV |
| Work function |
4.943 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
3.102 |
2.455 |
0.000 |
| yy |
2.455 |
3.102 |
0.000 |
| xy |
0.000 |
0.000 |
12.491 |
| Phonon mode at Γ point (THz) |
| -0.013 |
| -0.008 |
| -0.008 |
| 2.118 |
| 2.118 |
| 3.798 |
| 5.267 |
| 6.776 |
| 6.776 |
| 7.034 |
| 7.034 |
| 7.901 |
| Property |
Value |
| from where |
c2db-782 |
