S2Sc1
MatHub2d-1019-S2Sc1
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-16.890 |
| Free energy / atom (eV) |
-5.630 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.788 | 3.788 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.844 | 3.844 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.178 eV |
| Vacuum level |
1.743 eV |
| VBM |
-4.484 eV |
| CBM |
-3.672 eV |
| Work function |
5.921 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.81 eV |
| E-fermi |
-4.263 eV |
| VBM |
-4.501 eV |
| CBM |
-3.695 eV |
| Free energy (eV) |
-16.892 |
| Free energy / atom (eV) |
-5.631 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.178 eV |
| Vacuum level |
1.743 eV |
| VBM |
-4.484 eV |
| CBM |
-3.672 eV |
| Work function |
5.921 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
50.752 |
24.288 |
0.000 |
| yy |
24.288 |
50.752 |
0.000 |
| xy |
0.000 |
0.000 |
13.232 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| 0.002 |
| 0.002 |
| 3.967 |
| 3.967 |
| 8.258 |
| 8.258 |
| 9.042 |
| 9.136 |
| Property |
Value |
| from where |
c2db-619 |
