• Formula : AgAuF4
  • Space Group : I4/mcm (140)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.79109
    b = 5.79109
    c = 10.8168
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 100
  • Band gap = 1.9268 eV
    Direct Gap = 1.932 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structural features of Ag (Au F4) and Ag (Au F6) and the structuralrelationship of Ag (Ag F4)2 and Au (Au F4)2 to Ag (Au F4)2,
    Inorganic Chemistry 39, 1545 (2000)

Band structure with spin-orbit coupling