C2F2Y3
MatHub2d-338-C2F2Y3
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-52.899 |
| Free energy / atom (eV) |
-7.557 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.528 | 3.528 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.536 | 3.536 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.759 eV |
| Vacuum level |
2.541 eV |
| VBM |
-1.762 eV |
| CBM |
-1.759 eV |
| Work function |
4.300 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.759 eV |
| Vacuum level |
2.541 eV |
| VBM |
-1.762 eV |
| CBM |
-1.759 eV |
| Work function |
4.300 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
155.197 |
60.568 |
-0.000 |
| yy |
60.568 |
155.197 |
0.000 |
| xy |
-0.000 |
0.000 |
47.315 |
| Phonon mode at Γ point (THz) |
| -0.013 |
| -0.004 |
| -0.004 |
| 1.477 |
| 1.477 |
| 3.354 |
| 3.551 |
| 3.551 |
| 4.945 |
| 5.740 |
| 5.740 |
| 6.333 |
| 6.333 |
| 7.902 |
| 7.902 |
| 10.023 |
| 10.267 |
| 10.323 |
| 10.323 |
| 14.771 |
| 16.835 |
| Property |
Value |
| from where |
c2db-1443 |
