C2Mn3
MatHub2d-359-C2Mn3
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-34.856 |
| Free energy / atom (eV) |
-6.971 |
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): | 3.280 | 3.280 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.445 eV |
| Vacuum level |
2.224 eV |
| VBM |
-0.447 eV |
| CBM |
-0.442 eV |
| Work function |
2.669 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-0.445 eV |
| Vacuum level |
2.224 eV |
| VBM |
-0.447 eV |
| CBM |
-0.442 eV |
| Work function |
2.669 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
10.646 |
-24.070 |
0.000 |
| yy |
-24.070 |
10.646 |
0.000 |
| xy |
0.000 |
0.000 |
17.358 |
| Phonon mode at Γ point (THz) |
| -6.078 |
| -2.887 |
| -2.887 |
| -0.592 |
| -0.592 |
| -0.047 |
| -0.047 |
| -0.014 |
| 2.108 |
| 6.439 |
| 6.462 |
| 6.462 |
| 6.570 |
| 6.783 |
| 6.783 |
| Property |
Value |
| from where |
c2db-1412 |
