• Formula : FeNi2(CN)6
  • Space Group : F-43m (216)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 10.0
    b = 10.0
    c = 10.0
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 15
    Total number of electrons per primitive cell = 82
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.502
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Struttura e costituzione chimica di alcuni ferrocianuri,
    Gazzetta Chimica Italiana 68, 803 (1938)

Band structure with spin-orbit coupling