• Formula : CuSbS2
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.016
    b = 3.7968
    c = 14.499
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 112
  • Band gap = 0.7769 eV
    Direct Gap = 0.819 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal chemistry of the solid solution series between chalcostibite (CuSbS2) and emplectite (CuBiS2) Note: synthetic,
    Mineralogical Magazine 61, 79 (1997)

Band structure with spin-orbit coupling