Cl6Mn2
MatHub2d-485-Cl6Mn2
| Property |
Value |
| Space group |
(191, 'P6/mmm') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-32.239 |
| Free energy / atom (eV) |
-4.030 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.512 | 6.512 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.653 | 6.653 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.998 eV |
| Vacuum level |
1.575 eV |
| VBM |
-5.998 eV |
| CBM |
-5.998 eV |
| Work function |
7.573 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-5.998 eV |
| Vacuum level |
1.575 eV |
| VBM |
-5.998 eV |
| CBM |
-5.998 eV |
| Work function |
7.573 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
34.594 |
10.139 |
0.000 |
| yy |
10.139 |
34.594 |
-0.000 |
| xy |
0.000 |
-0.000 |
12.227 |
| Phonon mode at Γ point (THz) |
| -1.644 |
| -0.017 |
| -0.017 |
| -0.004 |
| 0.869 |
| 0.869 |
| 1.160 |
| 2.370 |
| 2.857 |
| 2.857 |
| 3.583 |
| 3.583 |
| 4.386 |
| 4.386 |
| 4.959 |
| 4.959 |
| 5.062 |
| 5.062 |
| 5.620 |
| 5.993 |
| 6.031 |
| 6.031 |
| 6.244 |
| 6.373 |
| Property |
Value |
| from where |
c2db-1272 |
