C1F2Ti2
MatHub2d-280-C1F2Ti2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-32.807 |
| Free energy / atom (eV) |
-6.561 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.048 | 3.048 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.111 | 3.111 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.601 eV |
| Vacuum level |
2.590 eV |
| VBM |
-1.601 eV |
| CBM |
-1.595 eV |
| Work function |
4.190 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.601 eV |
| Vacuum level |
2.590 eV |
| VBM |
-1.601 eV |
| CBM |
-1.595 eV |
| Work function |
4.190 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
173.186 |
50.622 |
0.000 |
| yy |
50.622 |
173.186 |
-0.000 |
| xy |
0.000 |
-0.000 |
61.282 |
| Phonon mode at Γ point (THz) |
| -0.036 |
| -0.036 |
| -0.022 |
| 5.296 |
| 5.296 |
| 6.812 |
| 6.812 |
| 6.847 |
| 6.847 |
| 8.027 |
| 12.918 |
| 14.351 |
| 18.839 |
| 18.839 |
| 18.967 |
| Property |
Value |
| from where |
c2db-1389 |
