C2O2Sc3
MatHub2d-365-C2O2Sc3
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-54.252 |
| Free energy / atom (eV) |
-7.750 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.483 | 3.483 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.549 | 3.549 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.191 eV |
| Vacuum level |
2.450 eV |
| VBM |
-1.194 eV |
| CBM |
-1.188 eV |
| Work function |
3.641 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.191 eV |
| Vacuum level |
2.450 eV |
| VBM |
-1.194 eV |
| CBM |
-1.188 eV |
| Work function |
3.641 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
167.098 |
131.236 |
-0.000 |
| yy |
131.236 |
167.098 |
0.000 |
| xy |
-0.000 |
0.000 |
17.931 |
| Phonon mode at Γ point (THz) |
| -0.010 |
| -0.010 |
| -0.004 |
| 2.569 |
| 2.569 |
| 4.009 |
| 4.009 |
| 4.679 |
| 6.713 |
| 10.326 |
| 10.326 |
| 10.483 |
| 10.483 |
| 12.767 |
| 12.944 |
| 14.157 |
| 15.075 |
| 15.075 |
| 17.318 |
| 17.318 |
| 24.702 |
| Property |
Value |
| from where |
c2db-1425 |
