• Formula : KFeCl4
  • Space Group : P2_1 (4)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 7.295
    b = 10.397
    c = 9.314
    α = 90.0
    β = 93.93
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 180
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.784
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Caracterisation et etude de proprietes physiques de conducteurs ioniques MFeCl4 (M = Li, Na, K, Rb, Cs),
    European Journal of Solid State and Inorganic Chemistry 25, 35 (1988)

Band structure with spin-orbit coupling