C2F2Ta3
MatHub2d-334-C2F2Ta3
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-60.233 |
| Free energy / atom (eV) |
-8.605 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.167 | 3.167 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.206 | 3.206 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.752 eV |
| Vacuum level |
3.440 eV |
| VBM |
-0.752 eV |
| CBM |
-0.752 eV |
| Work function |
4.192 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.752 eV |
| Vacuum level |
3.440 eV |
| VBM |
-0.752 eV |
| CBM |
-0.752 eV |
| Work function |
4.192 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
223.124 |
40.030 |
-0.000 |
| yy |
40.030 |
223.124 |
-0.000 |
| xy |
-0.000 |
-0.000 |
91.547 |
| Phonon mode at Γ point (THz) |
| -0.026 |
| -0.026 |
| -0.003 |
| 2.369 |
| 2.369 |
| 2.841 |
| 2.841 |
| 3.178 |
| 3.178 |
| 3.517 |
| 3.517 |
| 3.540 |
| 5.046 |
| 11.299 |
| 11.418 |
| 11.876 |
| 17.222 |
| 17.222 |
| 18.158 |
| 18.896 |
| 18.896 |
| Property |
Value |
| from where |
c2db-1427 |
