C2F2Mn3
MatHub2d-330-C2F2Mn3
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-46.778 |
| Free energy / atom (eV) |
-6.683 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.931 | 2.931 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.111 | 3.111 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.456 eV |
| Vacuum level |
3.901 eV |
| VBM |
-2.458 eV |
| CBM |
-2.453 eV |
| Work function |
6.356 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.456 eV |
| Vacuum level |
3.901 eV |
| VBM |
-2.458 eV |
| CBM |
-2.453 eV |
| Work function |
6.356 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
22.498 |
-15.003 |
0.000 |
| yy |
-15.003 |
22.498 |
0.000 |
| xy |
0.000 |
0.000 |
18.750 |
| Phonon mode at Γ point (THz) |
| -7.952 |
| -7.952 |
| -7.909 |
| -7.909 |
| -2.486 |
| -2.470 |
| -2.470 |
| -1.691 |
| -1.691 |
| 0.030 |
| 0.030 |
| 0.126 |
| 2.234 |
| 5.527 |
| 6.416 |
| 6.416 |
| 6.540 |
| 6.540 |
| 7.920 |
| 10.844 |
| 11.464 |
| Property |
Value |
| from where |
c2db-1454 |
