S2Zr2
MatHub2d-1884-S2Zr2
Property |
Value |
Space group |
(129, 'P4/nmm') |
Crystal system |
square |
Magnetic |
|
Band gap (PBE) (eV) |
0.00 |
Free energy (eV) |
-30.846 |
Free energy / atom (eV) |
-7.711 |
Lattice Parameters (basic)
a, b, c (Å): | 3.549 | 3.549 | 30.000 |
α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Lattice Parameters (computed)
a, b, c (Å): | 3.545 | 3.545 | 30.000 |
α, β, γ (°): | 90.000 | 90.000 | 90.000 |
Property |
Value |
Band gap |
0.00 eV |
E-fermi |
-0.793 eV |
Vacuum level |
2.546 eV |
VBM |
-0.793 eV |
CBM |
-0.792 eV |
Work function |
3.339 eV |
Direct gap |
No |
Property |
Value |
Band gap |
0.00 eV |
E-fermi |
-0.793 eV |
Vacuum level |
2.546 eV |
VBM |
-0.793 eV |
CBM |
-0.792 eV |
Work function |
3.339 eV |
Cij (N/m) |
xx |
yy |
xy |
xx |
96.312 |
76.633 |
-0.000 |
yy |
76.633 |
96.312 |
0.000 |
xy |
-0.000 |
0.000 |
81.979 |
Phonon mode at Γ point (THz) |
-0.001 |
-0.001 |
-0.001 |
1.489 |
1.489 |
5.590 |
7.342 |
8.002 |
8.435 |
8.435 |
9.093 |
9.093 |
Property |
Value |
from where |
JVASP-786 |