• Formula : KCuCO3F
  • Space Group : Pmc2_1 (26)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 3.972
    b = 5.038
    c = 9.005
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 98
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.871
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis, characterization and crystal structure of a new copper fluorocarbonate K Cu (C O3) F,
    European Journal of Solid State Inorganic Chemistry 31, 423 (1994)

Band structure with spin-orbit coupling