C2Zr3
MatHub2d-379-C2Zr3
| Property |
Value |
| Space group |
(187, 'P-6m2') |
| Crystal system |
hexagonal |
| Magnetic |
Yes |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-45.964 |
| Free energy / atom (eV) |
-9.193 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.337 | 3.337 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.342 | 3.342 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
0.085 eV |
| Vacuum level |
3.299 eV |
| VBM |
0.085 eV |
| CBM |
0.086 eV |
| Work function |
3.214 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
0.085 eV |
| Vacuum level |
3.299 eV |
| VBM |
0.085 eV |
| CBM |
0.086 eV |
| Work function |
3.214 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
228.978 |
47.866 |
-0.000 |
| yy |
47.866 |
228.978 |
0.000 |
| xy |
-0.000 |
0.000 |
90.556 |
| Phonon mode at Γ point (THz) |
| -0.001 |
| -0.001 |
| 0.001 |
| 3.272 |
| 3.272 |
| 4.976 |
| 5.720 |
| 5.720 |
| 7.843 |
| 12.745 |
| 15.682 |
| 15.682 |
| 16.381 |
| 17.259 |
| 17.259 |
| Property |
Value |
| from where |
c2db-1405 |
