• Formula : K3Cu2F7
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.156
    b = 4.156
    c = 20.52
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 98
  • Band gap = 0.0 eV
    Direct Gap = 0.057 eV
    Metallicity = 0.657
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Roentgenographische Einkristallstrukturbestimmungen an den Kalium Kupfer(II) Fluoriden K2 Cu F4 und K3 Cu2 F7,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 474, 113 (1981)

Band structure with spin-orbit coupling