Cl2Sc2
MatHub2d-444-Cl2Sc2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-19.547 |
| Free energy / atom (eV) |
-4.887 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.470 | 3.470 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.553 | 3.553 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.778 eV |
| Vacuum level |
2.391 eV |
| VBM |
-1.781 eV |
| CBM |
-1.776 eV |
| Work function |
4.169 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.778 eV |
| Vacuum level |
2.391 eV |
| VBM |
-1.781 eV |
| CBM |
-1.776 eV |
| Work function |
4.169 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
60.864 |
14.920 |
0.000 |
| yy |
14.920 |
60.864 |
-0.000 |
| xy |
0.000 |
-0.000 |
22.972 |
| Phonon mode at Γ point (THz) |
| -0.016 |
| -0.016 |
| -0.005 |
| 2.139 |
| 2.139 |
| 4.274 |
| 4.700 |
| 4.700 |
| 5.017 |
| 5.017 |
| 8.400 |
| 9.514 |
| Property |
Value |
| from where |
JVASP-6937 |
