Cl6Zr2
MatHub2d-522-Cl6Zr2
| Property |
Value |
| Space group |
(162, 'P-31m') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-41.685 |
| Free energy / atom (eV) |
-5.211 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.248 | 6.248 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.254 | 6.254 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.691 eV |
| Vacuum level |
1.761 eV |
| VBM |
-2.691 eV |
| CBM |
-2.691 eV |
| Work function |
4.452 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.691 eV |
| Vacuum level |
1.761 eV |
| VBM |
-2.691 eV |
| CBM |
-2.691 eV |
| Work function |
4.452 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
23.955 |
9.842 |
0.000 |
| yy |
9.842 |
23.955 |
-0.000 |
| xy |
0.000 |
-0.000 |
7.056 |
| Phonon mode at Γ point (THz) |
| -4.170 |
| -4.170 |
| -0.009 |
| -0.009 |
| -0.002 |
| 2.407 |
| 2.407 |
| 2.931 |
| 2.931 |
| 2.954 |
| 3.344 |
| 3.411 |
| 5.982 |
| 5.982 |
| 6.604 |
| 6.604 |
| 6.841 |
| 7.341 |
| 7.463 |
| 7.463 |
| 8.101 |
| 8.104 |
| 8.104 |
| 9.803 |
| Property |
Value |
| from where |
c2db-1211 |
