• Formula : TiCo2
  • Space Group : Fd-3m (227)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.704
    b = 6.704
    c = 6.704
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 92
  • Band gap = 0.0 eV
    Direct Gap = 0.006 eV
    Metallicity = 0.625
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstruktur des Ti Co2,
    Zeitschrift fuer Metallkunde 31, 185 (1939)

Band structure with spin-orbit coupling