• Formula : CrAg3ClO4
  • Space Group : P4/nmm (129)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.3889
    b = 7.3889
    c = 5.3065
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 156
  • Band gap = 1.3301 eV
    Direct Gap = 1.661 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of silver chloride chromate (VI), Ag~3~ClCrO~4~,
    Zeitschrift f\"ur Kristallographie - New Crystal Structures 216, 180 (2001)

Band structure with spin-orbit coupling