• Formula : CsAgCl2
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.3736
    b = 19.199
    c = 5.685
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 68
  • Band gap = 2.3293 eV
    Direct Gap = 2.738 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ueber Chloroargentate(I): Cs Ag Cl2 und schwarzes Cs Ag Cl2+x,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 497, 199 (1983)

Band structure with spin-orbit coupling