C2Ti3
MatHub2d-375-C2Ti3
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-34.046 |
| Free energy / atom (eV) |
-6.809 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.099 | 3.099 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.142 | 3.142 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.267 eV |
| Vacuum level |
3.074 eV |
| VBM |
-0.268 eV |
| CBM |
-0.266 eV |
| Work function |
3.341 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.267 eV |
| Vacuum level |
3.074 eV |
| VBM |
-0.268 eV |
| CBM |
-0.266 eV |
| Work function |
3.341 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
217.941 |
42.266 |
0.000 |
| yy |
42.266 |
217.941 |
-0.000 |
| xy |
0.000 |
-0.000 |
87.837 |
| Phonon mode at Γ point (THz) |
| -0.004 |
| -0.004 |
| -0.001 |
| 4.180 |
| 4.180 |
| 6.291 |
| 7.456 |
| 7.456 |
| 9.871 |
| 13.297 |
| 16.288 |
| 16.288 |
| 16.579 |
| 18.027 |
| 18.027 |
| Property |
Value |
| from where |
c2db-1434 |
