C1F2Ta2
MatHub2d-279-C1F2Ta2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-40.570 |
| Free energy / atom (eV) |
-8.114 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.200 | 3.200 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.220 | 3.220 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.566 eV |
| Vacuum level |
2.337 eV |
| VBM |
-1.569 eV |
| CBM |
-1.562 eV |
| Work function |
3.903 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.566 eV |
| Vacuum level |
2.337 eV |
| VBM |
-1.569 eV |
| CBM |
-1.562 eV |
| Work function |
3.903 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
151.508 |
54.969 |
-0.000 |
| yy |
54.969 |
151.508 |
0.000 |
| xy |
-0.000 |
0.000 |
48.269 |
| Phonon mode at Γ point (THz) |
| -0.008 |
| -0.008 |
| -0.002 |
| 4.275 |
| 4.275 |
| 4.886 |
| 4.886 |
| 5.468 |
| 5.468 |
| 5.762 |
| 11.092 |
| 12.075 |
| 16.219 |
| 22.124 |
| 22.124 |
| Property |
Value |
| from where |
c2db-1385 |
