Se1Zn1
MatHub2d-1892-Se1Zn1
| Property |
Value |
| Space group |
(123, 'P4/mmm') |
| Crystal system |
square |
| Magnetic |
No |
| Band gap (PBE) (eV) |
0.00 |
| Free energy (eV) |
-4.423 |
| Free energy / atom (eV) |
-2.212 |
Lattice Parameters (basic)
| a, b, c (Å): | 3.573 | 3.573 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
| a, b, c (Å): | 3.534 | 3.534 | 30.000 |
| α, β, γ (°): | 90.000 | 90.000 | 90.000 |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.385 eV |
| Vacuum level |
0.816 eV |
| VBM |
-4.386 eV |
| CBM |
-4.364 eV |
| Work function |
5.201 eV |
| Direct gap |
No |
| Property |
Value |
| Band gap |
0.00 eV |
| E-fermi |
-4.385 eV |
| Vacuum level |
0.816 eV |
| VBM |
-4.386 eV |
| CBM |
-4.364 eV |
| Work function |
5.201 eV |
| Cij (N/m) |
xx |
yy |
xy |
| xx |
64.936 |
32.990 |
0.000 |
| yy |
32.990 |
64.936 |
0.000 |
| xy |
0.000 |
0.000 |
20.054 |
| Phonon mode at Γ point (THz) |
| -0.055 |
| -0.005 |
| -0.005 |
| 1.460 |
| 5.816 |
| 5.816 |
| Property |
Value |
| from where |
c2db-1516 |
