C2F2Sc3
MatHub2d-333-C2F2Sc3
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-48.842 |
| Free energy / atom (eV) |
-6.977 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.243 | 3.243 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.329 | 3.329 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.925 eV |
| Vacuum level |
2.804 eV |
| VBM |
-1.925 eV |
| CBM |
-1.925 eV |
| Work function |
4.728 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.925 eV |
| Vacuum level |
2.804 eV |
| VBM |
-1.925 eV |
| CBM |
-1.925 eV |
| Work function |
4.728 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
52.664 |
-26.923 |
0.000 |
| yy |
-26.923 |
52.664 |
0.000 |
| xy |
0.000 |
0.000 |
39.794 |
| Phonon mode at Γ point (THz) |
| -0.006 |
| -0.006 |
| -0.005 |
| 1.939 |
| 1.939 |
| 3.055 |
| 4.600 |
| 4.600 |
| 5.761 |
| 5.761 |
| 6.083 |
| 6.083 |
| 6.443 |
| 8.088 |
| 8.088 |
| 9.658 |
| 9.658 |
| 11.535 |
| 11.718 |
| 16.426 |
| 18.007 |
| Property |
Value |
| from where |
c2db-1422 |
