S4W2
MatHub2d-1689-S4W2
| Property |
Value |
| Space group |
(11, 'P2_1/m') |
| Crystal system |
rectangular |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-41.124 |
| Free energy / atom (eV) |
-6.854 |
Lattice Parameters (basic)
| a, b, c (Å): | 5.725 | 3.201 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 5.723 | 3.222 | 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 |
2.180 eV |
| VBM |
-3.461 eV |
| CBM |
-3.450 eV |
| Work function |
5.639 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.459 eV |
| Vacuum level |
2.180 eV |
| VBM |
-3.461 eV |
| CBM |
-3.450 eV |
| Work function |
5.639 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
138.753 |
18.936 |
0.000 |
| yy |
18.936 |
101.369 |
0.000 |
| xy |
0.000 |
0.000 |
42.804 |
| Phonon mode at Γ point (THz) |
| Property |
Value |
| from where |
c2db-1952 |
