Cl6Zr2
MatHub2d-521-Cl6Zr2
| Property |
Value |
| Space group |
(189, 'P-62m') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-41.469 |
| Free energy / atom (eV) |
-5.184 |
Lattice Parameters (basic)
| a, b, c (Å): | 6.264 | 6.264 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 6.276 | 6.276 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.577 eV |
| Vacuum level |
1.993 eV |
| VBM |
-2.579 eV |
| CBM |
-2.571 eV |
| Work function |
4.570 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.577 eV |
| Vacuum level |
1.993 eV |
| VBM |
-2.579 eV |
| CBM |
-2.571 eV |
| Work function |
4.570 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
14.554 |
11.186 |
-0.000 |
| yy |
11.186 |
14.554 |
-0.000 |
| xy |
-0.000 |
-0.000 |
1.684 |
| Phonon mode at Γ point (THz) |
| -2.139 |
| -2.139 |
| 0.002 |
| 0.004 |
| 0.004 |
| 2.322 |
| 2.322 |
| 2.800 |
| 3.317 |
| 3.624 |
| 4.395 |
| 4.395 |
| 6.110 |
| 6.110 |
| 6.885 |
| 6.885 |
| 7.126 |
| 7.126 |
| 7.665 |
| 7.769 |
| 8.184 |
| 8.588 |
| 8.588 |
| 10.167 |
| Property |
Value |
| from where |
c2db-1345 |
