• Formula : AgPS3
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 11.21
    b = 6.998
    c = 8.972
    α = 90.0
    β = 143.1
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 68
  • Band gap = 1.3659 eV
    Direct Gap = 1.686 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure cristalline de l'hexathiodimetaphosphate d'argent, Ag2 P2 S6,
    Acta Crystallographica B (24,1968-38,1982) 34, 3561 (1978)

Band structure with spin-orbit coupling