• Formula : AgBi3S5
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 13.305
    b = 4.042
    c = 16.417
    α = 90.0
    β = 94.02
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 172
  • Band gap = 0.0935 eV
    Direct Gap = 0.157 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 synthetic pavonite, AgBi3S5, and the definition of the pavonite homologous series,
    The Canadian Mineralogist 15, 339 (1977)

Band structure with spin-orbit coupling