C1F2Zr2
MatHub2d-284-C1F2Zr2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-41.199 |
| Free energy / atom (eV) |
-8.240 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.287 | 3.287 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.287 | 3.287 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.950 eV |
| Vacuum level |
2.889 eV |
| VBM |
-0.952 eV |
| CBM |
-0.949 eV |
| Work function |
3.839 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.950 eV |
| Vacuum level |
2.889 eV |
| VBM |
-0.952 eV |
| CBM |
-0.949 eV |
| Work function |
3.839 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
173.697 |
58.157 |
0.000 |
| yy |
58.157 |
173.697 |
-0.000 |
| xy |
0.000 |
-0.000 |
57.770 |
| Phonon mode at Γ point (THz) |
| -0.009 |
| -0.002 |
| -0.002 |
| 4.857 |
| 4.857 |
| 6.605 |
| 6.605 |
| 6.950 |
| 6.950 |
| 6.968 |
| 11.810 |
| 12.613 |
| 17.629 |
| 19.135 |
| 19.135 |
| Property |
Value |
| from where |
c2db-1349 |
