C1F2Mn2
MatHub2d-274-C1F2Mn2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-32.731 |
| Free energy / atom (eV) |
-6.546 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.964 | 2.964 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.153 | 3.153 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.761 eV |
| Vacuum level |
2.505 eV |
| VBM |
-3.762 eV |
| CBM |
-3.759 eV |
| Work function |
6.266 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-3.761 eV |
| Vacuum level |
2.505 eV |
| VBM |
-3.762 eV |
| CBM |
-3.759 eV |
| Work function |
6.266 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
76.553 |
55.523 |
0.000 |
| yy |
55.523 |
76.553 |
-0.000 |
| xy |
0.000 |
-0.000 |
10.515 |
| Phonon mode at Γ point (THz) |
| -7.658 |
| -7.658 |
| -4.239 |
| -4.239 |
| -0.381 |
| -0.059 |
| 0.032 |
| 0.032 |
| 3.326 |
| 3.326 |
| 3.726 |
| 7.678 |
| 7.678 |
| 10.154 |
| 11.196 |
| Property |
Value |
| from where |
c2db-1366 |
