Cl2Mn1
MatHub2d-420-Cl2Mn1
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-14.460 |
| Free energy / atom (eV) |
-4.820 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.560 | 3.560 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.573 | 3.573 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.301 eV |
| Vacuum level |
1.801 eV |
| VBM |
-5.549 eV |
| CBM |
-2.185 eV |
| Work function |
7.102 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
3.36 eV |
| E-fermi |
-5.234 eV |
| VBM |
-5.556 eV |
| CBM |
-2.193 eV |
| Free energy (eV) |
-14.477 |
| Free energy / atom (eV) |
-4.826 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.301 eV |
| Vacuum level |
1.801 eV |
| VBM |
-5.549 eV |
| CBM |
-2.185 eV |
| Work function |
7.102 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
31.510 |
19.156 |
0.000 |
| yy |
19.156 |
31.510 |
0.000 |
| xy |
0.000 |
0.000 |
6.177 |
| Phonon mode at Γ point (THz) |
| -6.038 |
| -6.038 |
| -4.618 |
| -3.024 |
| -3.024 |
| 0.001 |
| 0.027 |
| 0.027 |
| 7.338 |
| Property |
Value |
| from where |
c2db-1019 |
