C2F2Y3
MatHub2d-339-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): | 3.521 | 3.521 | 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 |
-1.762 eV |
| Vacuum level |
2.546 eV |
| VBM |
-1.765 eV |
| CBM |
-1.762 eV |
| Work function |
4.308 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.762 eV |
| Vacuum level |
2.546 eV |
| VBM |
-1.765 eV |
| CBM |
-1.762 eV |
| Work function |
4.308 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
155.281 |
60.656 |
0.000 |
| yy |
60.656 |
155.281 |
0.000 |
| xy |
0.000 |
0.000 |
47.312 |
| Phonon mode at Γ point (THz) |
| -0.011 |
| -0.006 |
| -0.006 |
| 1.472 |
| 1.472 |
| 3.358 |
| 3.549 |
| 3.549 |
| 4.944 |
| 5.735 |
| 5.735 |
| 6.327 |
| 6.327 |
| 7.901 |
| 7.901 |
| 10.026 |
| 10.271 |
| 10.322 |
| 10.322 |
| 14.769 |
| 16.834 |
| Property |
Value |
| from where |
c2db-1444 |
