• Formula : CrB
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 2.96
    b = 7.81
    c = 2.94
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 34
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.835
    Topological Z2 indices ν = (0;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Confirmation of the structure of chromium boride, Cr B,
    Acta Crystallographica (1,1948-23,1967) 4, 66 (1951)

Band structure with spin-orbit coupling