Se6V2
MatHub2d-1708-Se6V2
| Property |
Value |
| Space group |
(59, 'Pmmn') |
| Crystal system |
rectangular |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-37.908 |
| Free energy / atom (eV) |
-4.739 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.376 | 5.228 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.614 | 5.308 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.981 eV |
| Vacuum level |
2.904 eV |
| VBM |
-1.981 eV |
| CBM |
-1.981 eV |
| Work function |
4.885 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.981 eV |
| Vacuum level |
2.904 eV |
| VBM |
-1.981 eV |
| CBM |
-1.981 eV |
| Work function |
4.885 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
77.489 |
6.761 |
-0.000 |
| yy |
6.761 |
68.221 |
0.000 |
| xy |
-0.000 |
0.000 |
28.175 |
| Phonon mode at Γ point (THz) |
| Property |
Value |
| from where |
c2db-1804 |
