• Formula : KMgF3
  • Space Group : Pm-3m (221)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.9859
    b = 3.9859
    c = 3.9859
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 40
  • Band gap = 7.3144 eV
    Direct Gap = 7.623 eV
    Metallicity = 0.000
    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 = 0.000,
    Physics and Chemistry of Minerals 23, 141 (1996)

Band structure with spin-orbit coupling