• Formula : Ba2CuF6
  • Space Group : Cmce (64)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 15.792
    b = 5.915
    c = 5.814
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 146
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.956
    Topological Z2 indices ν = (0;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Eine Verfeinerung der Ba2 Cu F6 - Struktur. Neutronenbeugungsuntersuchung am Kristallpulver,
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (2,1947-32,1977) 32, 476 (1977)

Band structure with spin-orbit coupling