C2F2Nb3
MatHub2d-332-C2F2Nb3
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.01 |
| Free energy (eV) |
-55.946 |
| Free energy / atom (eV) |
-7.992 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.176 | 3.176 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.202 | 3.202 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
0.041 eV |
| Vacuum level |
4.666 eV |
| VBM |
0.036 eV |
| CBM |
0.048 eV |
| Work function |
4.626 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
0.041 eV |
| Vacuum level |
4.666 eV |
| VBM |
0.036 eV |
| CBM |
0.048 eV |
| Work function |
4.626 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
249.866 |
46.328 |
0.000 |
| yy |
46.328 |
249.866 |
0.000 |
| xy |
0.000 |
0.000 |
101.769 |
| Phonon mode at Γ point (THz) |
| -0.022 |
| -0.022 |
| -0.005 |
| 3.105 |
| 3.105 |
| 4.056 |
| 4.056 |
| 4.198 |
| 4.198 |
| 4.593 |
| 5.106 |
| 5.106 |
| 6.804 |
| 11.932 |
| 12.186 |
| 12.247 |
| 16.771 |
| 16.771 |
| 17.791 |
| 17.800 |
| 17.800 |
| Property |
Value |
| from where |
c2db-1417 |
