C2F2Ti3
MatHub2d-335-C2F2Ti3
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-48.229 |
| Free energy / atom (eV) |
-6.890 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.070 | 3.070 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.127 | 3.127 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.105 eV |
| Vacuum level |
3.902 eV |
| VBM |
-0.108 eV |
| CBM |
-0.104 eV |
| Work function |
4.006 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.105 eV |
| Vacuum level |
3.902 eV |
| VBM |
-0.108 eV |
| CBM |
-0.104 eV |
| Work function |
4.006 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
281.038 |
66.015 |
0.000 |
| yy |
66.015 |
281.038 |
-0.000 |
| xy |
0.000 |
-0.000 |
107.511 |
| Phonon mode at Γ point (THz) |
| -0.030 |
| -0.030 |
| -0.003 |
| 3.539 |
| 3.539 |
| 5.379 |
| 5.968 |
| 5.968 |
| 6.048 |
| 6.048 |
| 6.895 |
| 6.895 |
| 9.320 |
| 13.362 |
| 13.450 |
| 16.707 |
| 16.963 |
| 16.963 |
| 18.972 |
| 18.972 |
| 19.304 |
| Property |
Value |
| from where |
c2db-1431 |
