S6Sc2
MatHub2d-1691-S6Sc2
| Property |
Value |
| Space group |
(59, 'Pmmn') |
| Crystal system |
rectangular |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.01 |
| Free energy (eV) |
-42.817 |
| Free energy / atom (eV) |
-5.352 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.417 | 5.257 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.475 | 5.305 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-2.858 eV |
| Vacuum level |
2.887 eV |
| VBM |
-2.859 eV |
| CBM |
-2.851 eV |
| Work function |
5.745 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-2.858 eV |
| Vacuum level |
2.887 eV |
| VBM |
-2.859 eV |
| CBM |
-2.851 eV |
| Work function |
5.745 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
59.018 |
6.953 |
-0.000 |
| yy |
6.953 |
56.188 |
-0.000 |
| xy |
-0.000 |
-0.000 |
11.246 |
| Phonon mode at Γ point (THz) |
| -0.165 |
| -0.089 |
| -0.021 |
| 1.111 |
| 1.956 |
| 2.456 |
| 2.483 |
| 3.178 |
| 3.424 |
| 3.543 |
| 4.541 |
| 4.799 |
| 4.831 |
| 5.521 |
| 5.856 |
| 5.876 |
| 6.489 |
| 6.522 |
| 6.766 |
| 7.409 |
| 7.436 |
| 8.007 |
| 16.754 |
| 16.782 |
| Property |
Value |
| from where |
c2db-1791 |
