C2F2W3
MatHub2d-337-C2F2W3
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-56.205 |
| Free energy / atom (eV) |
-8.029 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.876 | 2.876 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 2.885 | 2.885 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.188 eV |
| Vacuum level |
4.575 eV |
| VBM |
-1.189 eV |
| CBM |
-1.187 eV |
| Work function |
5.763 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.188 eV |
| Vacuum level |
4.575 eV |
| VBM |
-1.189 eV |
| CBM |
-1.187 eV |
| Work function |
5.763 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
376.574 |
190.675 |
-0.000 |
| yy |
190.675 |
376.574 |
0.000 |
| xy |
-0.000 |
0.000 |
92.949 |
| Phonon mode at Γ point (THz) |
| -0.098 |
| -0.098 |
| -0.004 |
| 0.470 |
| 0.470 |
| 1.697 |
| 1.697 |
| 2.279 |
| 2.279 |
| 3.560 |
| 3.595 |
| 3.595 |
| 5.943 |
| 12.914 |
| 13.141 |
| 14.702 |
| 14.702 |
| 16.221 |
| 16.221 |
| 20.496 |
| 22.170 |
| Property |
Value |
| from where |
c2db-1439 |
