Se2Zr2
MatHub2d-1900-Se2Zr2
| Property |
Value |
| Space group |
(129, 'P4/nmm') |
| Crystal system |
square |
| Magnetic |
|
| Band gap (PBE) (eV) |
0.01 |
| Free energy (eV) |
-27.322 |
| Free energy / atom (eV) |
-6.831 |
Lattice Parameters (basic)
| a, b, c (Å): | 4.477 | 4.477 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 4.477 | 4.477 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-2.356 eV |
| Vacuum level |
1.712 eV |
| VBM |
-2.364 eV |
| CBM |
-2.352 eV |
| Work function |
4.068 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.01 eV |
| E-fermi |
-2.356 eV |
| Vacuum level |
1.712 eV |
| VBM |
-2.364 eV |
| CBM |
-2.352 eV |
| Work function |
4.068 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
16.468 |
44.434 |
0.000 |
| yy |
44.434 |
16.468 |
-0.000 |
| xy |
0.000 |
-0.000 |
15.417 |
| Phonon mode at Γ point (THz) |
| -0.001 |
| 0.001 |
| 0.001 |
| 3.469 |
| 3.639 |
| 3.639 |
| 4.931 |
| 6.489 |
| 6.685 |
| 6.685 |
| 7.473 |
| 7.473 |
| Property |
Value |
| from where |
c2db-836 |
