Cl2H2Lu2
MatHub2d-408-Cl2H2Lu2
| Property |
Value |
| Space group |
(164, 'P-3m1') |
| Crystal system |
hexagonal |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.01 |
| Free energy (eV) |
-27.630 |
| Free energy / atom (eV) |
-4.605 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.623 | 3.623 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.650 | 3.650 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 120.000 |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-0.698 eV |
| Vacuum level |
2.329 eV |
| VBM |
-0.701 eV |
| CBM |
-0.694 eV |
| Work function |
3.027 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-0.698 eV |
| Vacuum level |
2.329 eV |
| VBM |
-0.701 eV |
| CBM |
-0.694 eV |
| Work function |
3.027 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
88.881 |
37.449 |
-0.000 |
| yy |
37.449 |
88.881 |
0.000 |
| xy |
-0.000 |
0.000 |
25.716 |
| Phonon mode at Γ point (THz) |
| -0.002 |
| -0.002 |
| -0.002 |
| 1.875 |
| 1.875 |
| 3.381 |
| 5.125 |
| 5.125 |
| 5.146 |
| 5.146 |
| 7.398 |
| 7.432 |
| 32.078 |
| 32.078 |
| 33.275 |
| 33.275 |
| 33.640 |
| 34.712 |
| Property |
Value |
| from where |
JVASP-13587 |
