• Formula : KCuF3
  • Space Group : I4/mcm (140)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.8604
    b = 5.8604
    c = 7.8528
    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 = 0.0 eV
    Direct Gap = 0.004 eV
    Metallicity = 0.255
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A structural phase-transition in K(Mg1-xCux)F3 perovskite Sample: x = 1.000,
    Physics and Chemistry of Minerals 23, 141 (1996)

Band structure with spin-orbit coupling