• Formula : BaFe2S3
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.7835
    b = 11.219
    c = 5.286
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 88
  • Band gap = 0.0 eV
    Direct Gap = 0.025 eV
    Metallicity = 0.346
    Topological Z2 indices ν = (0;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Crystal Chemistry of Phases in the Ba-Fe-S and Se Systems,
    Journal of Solid State Chemistry 5, 93 (1972)

Band structure with spin-orbit coupling