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
S2Zr2
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
S2Zr2
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