• Formula : Ni3C
  • Space Group : R-3c (167)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.553
    b = 4.553
    c = 12.92
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 68
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.520
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Study of metallic carbides by electron diffraction Part II. Crystal structure analysis of nickel carbide,
    Journal of the Physical Society of Japan 13, 1005 (1958)

Band structure with spin-orbit coupling