• Formula : CsAgCl3
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 7.2223
    b = 7.2223
    c = 10.824
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 82
  • Band gap = 0.6015 eV
    Direct Gap = 0.679 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Cs2Ag(I)Ag(III)Cl6 Eine gemischtvalente Verbindung mit dreiwertigem Silber,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 589, 7 (1990)

Band structure with spin-orbit coupling