Hf2Se2
MatHub2d-1786-Hf2Se2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-29.256 |
| Free energy / atom (eV) |
-7.314 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.378 | 4.378 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.358 | 4.358 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.477 eV |
| Vacuum level |
1.441 eV |
| VBM |
-2.477 eV |
| CBM |
-2.475 eV |
| Work function |
3.918 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-2.477 eV |
| Vacuum level |
1.441 eV |
| VBM |
-2.477 eV |
| CBM |
-2.475 eV |
| Work function |
3.918 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
15.108 |
55.054 |
0.000 |
| yy |
55.054 |
15.108 |
-0.000 |
| xy |
0.000 |
-0.000 |
16.464 |
| Phonon mode at Γ point (THz) |
| -0.001 |
| 0.000 |
| 0.000 |
| 2.267 |
| 3.461 |
| 3.461 |
| 5.081 |
| 5.887 |
| 5.923 |
| 5.923 |
| 6.299 |
| 6.299 |
| Property |
Value |
| from where |
c2db-756 |
