S6W2
MatHub2d-1696-S6W2
| Property |
Value |
| Space group |
(59, 'Pmmn') |
| Crystal system |
rectangular |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-47.191 |
| Free energy / atom (eV) |
-5.899 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.201 | 4.976 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.231 | 4.897 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.423 eV |
| Vacuum level |
3.422 eV |
| VBM |
-1.423 eV |
| CBM |
-1.422 eV |
| Work function |
4.845 eV |
| Direct gap |
Yes |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.423 eV |
| Vacuum level |
3.422 eV |
| VBM |
-1.423 eV |
| CBM |
-1.422 eV |
| Work function |
4.845 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
175.323 |
16.945 |
-0.000 |
| yy |
16.945 |
133.152 |
-0.000 |
| xy |
-0.000 |
-0.000 |
44.154 |
| Phonon mode at Γ point (THz) |
| Property |
Value |
| from where |
c2db-1810 |
