C2Sc3
MatHub2d-373-C2Sc3
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-34.432 |
| Free energy / atom (eV) |
-6.886 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.372 | 3.372 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.442 | 3.442 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.222 eV |
| Vacuum level |
2.263 eV |
| VBM |
-1.222 eV |
| CBM |
-1.221 eV |
| Work function |
3.485 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.222 eV |
| Vacuum level |
2.263 eV |
| VBM |
-1.222 eV |
| CBM |
-1.221 eV |
| Work function |
3.485 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
144.224 |
38.243 |
0.000 |
| yy |
38.243 |
144.224 |
-0.000 |
| xy |
0.000 |
-0.000 |
52.991 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| -0.002 |
| -0.002 |
| 2.990 |
| 2.990 |
| 5.784 |
| 5.819 |
| 5.819 |
| 9.267 |
| 12.885 |
| 12.885 |
| 13.209 |
| 13.209 |
| 13.297 |
| 14.926 |
| Property |
Value |
| from where |
c2db-1426 |
