• Formula : Sb2AsS2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.75
    b = 3.959
    c = 12.49
    α = 90.0
    β = 115.25
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 54
  • Band gap = 0.1714 eV
    Direct Gap = 0.253 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure and twinning of Sb2AsS2, the synthetic analogue of paakkonenite,
    American Mineralogist 80, 1054 (1995)

Band structure with spin-orbit coupling