• Formula : FeNi
  • Space Group : P4/mmm (123)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 2.533
    b = 2.533
    c = 3.582
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 2
    Total number of electrons per primitive cell = 18
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.583
    Topological Z2 indices ν = (1;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Tetrataenite - ordered FeNi, a new mineral in meteorites Locality: Cape Town iron meteorite,
    American Mineralogist 65, 624 (1980)

Band structure with spin-orbit coupling