• Formula : BaCu4S3
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.0584
    b = 13.8637
    c = 10.3733
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 144
  • Band gap = 0.3901 eV
    Direct Gap = 0.626 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structures and phase transition of alpha and beta Ba Cu4 S3,
    Materials Research Bulletin 7, 1247 (1972)

Band structure with spin-orbit coupling