• Formula : Cr3C2
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.5329
    b = 2.829
    c = 11.4719
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 200
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.794
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure refinement of Cr3C2 Locality: synthetic Note: values obtained from intensities measured with scintillation counter,
    Acta Chemica Scandinavica 23, 1191 (1969)

Band structure with spin-orbit coupling