C1F2Nb2
MatHub2d-276-C1F2Nb2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.01 |
| Free energy (eV) |
-37.988 |
| Free energy / atom (eV) |
-7.598 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.195 | 3.195 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.229 | 3.229 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-1.226 eV |
| Vacuum level |
3.045 eV |
| VBM |
-1.227 eV |
| CBM |
-1.218 eV |
| Work function |
4.271 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-1.226 eV |
| Vacuum level |
3.045 eV |
| VBM |
-1.227 eV |
| CBM |
-1.218 eV |
| Work function |
4.271 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
158.872 |
61.774 |
0.000 |
| yy |
61.774 |
158.872 |
-0.000 |
| xy |
0.000 |
-0.000 |
48.549 |
| Phonon mode at Γ point (THz) |
| -0.030 |
| -0.030 |
| -0.006 |
| 5.370 |
| 5.370 |
| 5.884 |
| 5.884 |
| 6.505 |
| 6.505 |
| 7.338 |
| 11.630 |
| 13.173 |
| 16.285 |
| 21.277 |
| 21.277 |
| Property |
Value |
| from where |
c2db-1376 |
