• Formula : Fe5C2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 11.588
    b = 4.579
    c = 5.059
    α = 90.0
    β = 97.746
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 96
  • Band gap = 0.0 eV
    Direct Gap = 0.011 eV
    Metallicity = 0.275
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Powder diffraction data and Rietveld refinement of Haegg-carbide, chi-(Fe5 C2),
    Powder Diffraction 14, 130 (1999)

Band structure with spin-orbit coupling