Br2Ni2Se2
MatHub2d-1237-Br2Ni2Se2
| Property |
Value |
| Space group |
(59, 'Pmmn') |
| Crystal system |
rectangular |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-17.486 |
| Free energy / atom (eV) |
-2.914 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.483 | 5.016 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.468 | 4.977 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.459 eV |
| Vacuum level |
2.226 eV |
| VBM |
-3.462 eV |
| CBM |
-3.458 eV |
| Work function |
5.685 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.459 eV |
| Vacuum level |
2.226 eV |
| VBM |
-3.462 eV |
| CBM |
-3.458 eV |
| Work function |
5.685 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
75.711 |
13.286 |
0.000 |
| yy |
13.286 |
48.860 |
0.000 |
| xy |
0.000 |
0.000 |
12.576 |
| Phonon mode at Γ point (THz) |
| Property |
Value |
| from where |
c2db-252 |
