• Formula : KFeCl3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.715
    b = 3.845
    c = 14.15
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 152
  • Band gap = 0.3958 eV
    Direct Gap = 0.444 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Neutron diffraction study of the magnetic structure of K Fe Cl3,
    Physical Review, Serie 3. B - Solid State (1,1970-17,1977) 9, 1071 (1974)

Band structure with spin-orbit coupling