• Formula : Cr5B3
  • Space Group : I4/mcm (140)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.37
    b = 5.37
    c = 10.188
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 158
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.774
    Topological Z2 indices ν = (0;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Struktur der Mischboride (Cr, Fe)2 B und (Cr, Fe)5 B3 in Edelstaehlen und die Revision des zugrundeliegenden Teiles des Systems Cr-B,
    Archiv fur Lagerstaettenforschung, Ostalpen 2, 239 (1974)

Band structure with spin-orbit coupling