Cl6Ru2
MatHub2d-504-Cl6Ru2
| Property |
Value |
| Space group |
(191, 'P6/mmm') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-26.123 |
| Free energy / atom (eV) |
-3.265 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.530 | 6.530 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.713 | 6.713 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.917 eV |
| Vacuum level |
1.402 eV |
| VBM |
-4.919 eV |
| CBM |
-4.917 eV |
| Work function |
6.319 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.917 eV |
| Vacuum level |
1.402 eV |
| VBM |
-4.919 eV |
| CBM |
-4.917 eV |
| Work function |
6.319 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
32.755 |
12.280 |
-0.000 |
| yy |
12.280 |
32.755 |
-0.000 |
| xy |
-0.000 |
-0.000 |
10.237 |
| Phonon mode at Γ point (THz) |
| -4.721 |
| -3.753 |
| -0.006 |
| -0.006 |
| 0.000 |
| 0.920 |
| 0.920 |
| 1.968 |
| 3.182 |
| 3.182 |
| 3.560 |
| 3.560 |
| 3.822 |
| 3.822 |
| 3.842 |
| 3.842 |
| 4.266 |
| 5.130 |
| 5.180 |
| 5.180 |
| 6.112 |
| 6.112 |
| 6.368 |
| 7.326 |
| Property |
Value |
| from where |
c2db-1311 |
