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Formula : K
2
Pd
3
Se
4
Space Group :
Fddd (70)
Centrosymmetric : True
Dimensionality : 1D
Structure parameters
a = 10.954
b = 26.196
c = 6.317
α = 90.0
β = 90.0
γ = 90.0
Number of atoms per primitive cell = 18
Total number of electrons per primitive cell = 192
Band gap = 0.994 eV
Direct Gap = 1.098 eV
Metallicity = 0.000
Topological Z2 indices ν = (0;000)
scf.in
-
scf.out
-
bands.in
-
bands.out
Reference:
ICSD Collection Code: 641300
Band structure with spin-orbit coupling