Se6U2
MatHub2d-1707-Se6U2
| Property |
Value |
| Space group |
(59, 'Pmmn') |
| Crystal system |
rectangular |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-50.682 |
| Free energy / atom (eV) |
-6.335 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.002 | 5.664 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.021 | 5.701 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.682 eV |
| Vacuum level |
3.251 eV |
| VBM |
-1.682 eV |
| CBM |
-1.682 eV |
| Work function |
4.933 eV |
| Direct gap |
Yes |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.682 eV |
| Vacuum level |
3.251 eV |
| VBM |
-1.682 eV |
| CBM |
-1.682 eV |
| Work function |
4.933 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
58.864 |
0.510 |
-0.000 |
| yy |
0.510 |
44.345 |
-0.000 |
| xy |
-0.000 |
-0.000 |
20.080 |
| Phonon mode at Γ point (THz) |
| Property |
Value |
| from where |
JVASP-6130 |
