C2Cr3
MatHub2d-324-C2Cr3
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-31.746 |
| Free energy / atom (eV) |
-6.349 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.928 | 2.928 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.136 | 3.136 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.526 eV |
| Vacuum level |
3.105 eV |
| VBM |
-1.526 eV |
| CBM |
-1.525 eV |
| Work function |
4.631 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-1.526 eV |
| Vacuum level |
3.105 eV |
| VBM |
-1.526 eV |
| CBM |
-1.525 eV |
| Work function |
4.631 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
3.244 |
-43.165 |
0.000 |
| yy |
-43.165 |
3.244 |
-0.000 |
| xy |
0.000 |
-0.000 |
23.205 |
| Phonon mode at Γ point (THz) |
| -0.020 |
| -0.020 |
| -0.006 |
| 2.253 |
| 2.253 |
| 2.821 |
| 3.557 |
| 3.557 |
| 3.627 |
| 9.822 |
| 11.756 |
| 12.977 |
| 12.977 |
| 13.075 |
| 13.075 |
| Property |
Value |
| from where |
c2db-1408 |
