C1O2Sc2
MatHub2d-307-C1O2Sc2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-37.836 |
| Free energy / atom (eV) |
-7.567 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.229 | 3.229 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.294 | 3.294 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.111 eV |
| Vacuum level |
2.146 eV |
| VBM |
-4.113 eV |
| CBM |
-4.106 eV |
| Work function |
6.257 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.111 eV |
| Vacuum level |
2.146 eV |
| VBM |
-4.113 eV |
| CBM |
-4.106 eV |
| Work function |
6.257 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
136.114 |
60.170 |
0.000 |
| yy |
60.170 |
136.114 |
-0.000 |
| xy |
0.000 |
-0.000 |
37.972 |
| Phonon mode at Γ point (THz) |
| -0.009 |
| -0.009 |
| -0.004 |
| 2.029 |
| 2.029 |
| 3.339 |
| 7.723 |
| 7.723 |
| 12.380 |
| 12.380 |
| 12.864 |
| 12.864 |
| 13.428 |
| 13.945 |
| 14.267 |
| Property |
Value |
| from where |
c2db-1382 |
