• Formula : Ba(FeS2)2
  • Space Group : I4/m (87)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.678
    b = 7.678
    c = 5.292
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 50
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.245
    Topological Z2 indices ν = (0;111)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 23081

Band structure with spin-orbit coupling