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Formula : PtPbF
6
Space Group :
R-3m (166)
Centrosymmetric : True
Dimensionality : 3D
Structure parameters
a = 7.22
b = 7.22
c = 7.07
α = 90.0
β = 90.0
γ = 120.0
Number of atoms per primitive cell = 8
Total number of electrons per primitive cell = 66
Band gap = 1.7818 eV
Direct Gap = 1.946 eV
Metallicity = 0.000
Topological Z2 indices ν = (0;000)
scf.in
-
scf.out
-
bands.in
-
bands.out
Reference:
ICSD Collection Code: 4057
Band structure with spin-orbit coupling