C2F2Zr3
MatHub2d-340-C2F2Zr3
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-60.841 |
| Free energy / atom (eV) |
-8.692 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.321 | 3.321 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.334 | 3.334 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
0.838 eV |
| Vacuum level |
4.077 eV |
| VBM |
0.835 eV |
| CBM |
0.840 eV |
| Work function |
3.239 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
0.838 eV |
| Vacuum level |
4.077 eV |
| VBM |
0.835 eV |
| CBM |
0.840 eV |
| Work function |
3.239 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
290.790 |
66.174 |
0.000 |
| yy |
66.174 |
290.790 |
-0.000 |
| xy |
0.000 |
-0.000 |
112.308 |
| Phonon mode at Γ point (THz) |
| -0.006 |
| -0.003 |
| -0.003 |
| 3.051 |
| 3.051 |
| 4.593 |
| 5.552 |
| 5.552 |
| 6.340 |
| 6.340 |
| 6.361 |
| 6.361 |
| 7.715 |
| 11.776 |
| 11.977 |
| 15.818 |
| 16.922 |
| 16.922 |
| 18.343 |
| 18.496 |
| 18.496 |
| Property |
Value |
| from where |
c2db-1449 |
