• Formula : KAgF4
  • Space Group : I4/mcm (140)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.9
    b = 5.9
    c = 11.15
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 2.0219 eV
    Direct Gap = 2.072 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Neue Untersuchungen an Fluorkomplexen mit dreiwertigem Silber ung Gold,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 379, 193 (1970)

Band structure with spin-orbit coupling