• Formula : Co2C
  • Space Group : Pnnm (58)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 2.8969
    b = 4.4465
    c = 4.3707
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 76
  • Band gap = 0.0 eV
    Direct Gap = 0.020 eV
    Metallicity = 0.325
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The preparation and the crystal structures of cobalt nitride, Co2 N, of cobalt carbonitrides, Co2 (C, N) and of cobalt carbide, Co2 C,
    Chemistry and Industry (London) 1951, 1004 (1951)

Band structure with spin-orbit coupling