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Formula : Ba(Cu
3
As)
2
Space Group :
P4/mmm (123)
Centrosymmetric : True
Dimensionality : 2D
Structure parameters
a = 4.211
b = 4.211
c = 8.722
α = 90.0
β = 90.0
γ = 90.0
Number of atoms per primitive cell = 9
Total number of electrons per primitive cell = 86
Band gap = 0.0 eV
Direct Gap = 0.002 eV
Metallicity = 0.654
Topological Z2 indices ν = (1;001)
scf.in
-
scf.out
-
bands.in
-
bands.out
Reference:
ICSD Collection Code: 79256
Band structure with spin-orbit coupling