• Formula : Cr2B
  • Space Group : I4/mcm (140)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.185
    b = 5.185
    c = 4.316
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 62
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.611
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Etude des borures de chrome.,
    Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences (1884 - 1965) 236, 1055 (1953)

Band structure with spin-orbit coupling