C1Mn2
MatHub2d-300-C1Mn2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-16.669 |
| Free energy / atom (eV) |
-5.556 |
Lattice Parameters (basic)
| a, b, c (Å): | 2.939 | 2.939 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 2.920 | 2.920 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.880 eV |
| Vacuum level |
2.841 eV |
| VBM |
-2.880 eV |
| CBM |
-2.879 eV |
| Work function |
5.720 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.880 eV |
| Vacuum level |
2.841 eV |
| VBM |
-2.880 eV |
| CBM |
-2.879 eV |
| Work function |
5.720 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
49.133 |
-19.763 |
-0.000 |
| yy |
-19.763 |
49.133 |
-0.000 |
| xy |
-0.000 |
-0.000 |
34.448 |
| Phonon mode at Γ point (THz) |
| -0.009 |
| -0.009 |
| -0.006 |
| 5.919 |
| 5.919 |
| 7.410 |
| 14.267 |
| 16.205 |
| 16.205 |
| Property |
Value |
| from where |
c2db-1370 |
