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Formula : KLi
6
IrO
6
Space Group :
R-3m (166)
Centrosymmetric : True
Dimensionality : 1D
Structure parameters
a = 8.1961
b = 8.1961
c = 7.0996
α = 90.0
β = 90.0
γ = 120.0
Number of atoms per primitive cell = 14
Total number of electrons per primitive cell = 80
Band gap = 0.3634 eV
Direct Gap = 0.475 eV
Metallicity = 0.000
Topological Z2 indices ν = (0;000)
scf.in
-
scf.out
-
bands.in
-
bands.out
Reference:
ICSD Collection Code: 61692
Band structure with spin-orbit coupling