• Formula : InAg(PS3)2
  • Space Group : P-31c (163)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 6.182
    b = 6.182
    c = 12.957
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 140
  • Band gap = 1.1317 eV
    Direct Gap = 1.352 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of a new Lamellar compound Ag~.5~ In~.5~ P S~3~,
    Journal of Solid State Chemistry 66, 86 (1987)

Band structure with spin-orbit coupling