• Formula : CrAg(PS3)2
  • Space Group : P2/c (13)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.892
    b = 10.632
    c = 6.745
    α = 90.0
    β = 105.88
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 142
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.260
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Coordinance inhabituelle de l'argent dans un sufur lamellaire a sous- reseau magnetique 1D: le compose Ag~.5~ Cr~.5~ P S~3~,
    Nouveau Journal de Chimie 7, 333 (1983)

Band structure with spin-orbit coupling