• Formula : FeSbS
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.02
    b = 5.93
    c = 6.02
    α = 90.0
    β = 67.87
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 76
  • Band gap = 0.4941 eV
    Direct Gap = 0.589 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of gudmundite,
    American Mineralogist 24, 183 (1939)

Band structure with spin-orbit coupling