• Formula : FeCu2(CN)6
  • Space Group : F-43m (216)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 9.98
    b = 9.98
    c = 9.98
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 15
    Total number of electrons per primitive cell = 84
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.630
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Struttura dei cupriferrocianuri.- Nota I. Ferrocianuro di rame e ferrocianuri di rame e potassio,
    Gazzetta Chimica Italiana 67, 137 (1937)

Band structure with spin-orbit coupling