C2Cr3F2
MatHub2d-325-C2Cr3F2
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-47.839 |
| Free energy / atom (eV) |
-6.834 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.957 | 2.957 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.054 | 3.054 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.550 eV |
| Vacuum level |
4.077 eV |
| VBM |
-2.551 eV |
| CBM |
-2.550 eV |
| Work function |
6.627 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.550 eV |
| Vacuum level |
4.077 eV |
| VBM |
-2.551 eV |
| CBM |
-2.550 eV |
| Work function |
6.627 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
-499.305 |
-565.083 |
0.000 |
| yy |
-565.083 |
-499.305 |
-0.000 |
| xy |
0.000 |
-0.000 |
32.889 |
| Phonon mode at Γ point (THz) |
| -3.747 |
| -3.747 |
| -3.387 |
| -3.387 |
| -0.044 |
| -0.044 |
| -0.022 |
| 1.513 |
| 1.513 |
| 1.648 |
| 1.712 |
| 1.712 |
| 4.109 |
| 9.820 |
| 10.340 |
| 10.932 |
| 10.932 |
| 11.427 |
| 11.427 |
| 12.037 |
| 13.649 |
| Property |
Value |
| from where |
c2db-1406 |
