• Formula : B2Mo2Ir
  • Space Group : Pnnm (58)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.422
    b = 7.356
    c = 3.231
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 204
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.624
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ueber einige Komplexboride mit Platinmetallen,
    Monatshefte fuer Chemie (-108,1977) 103, 965 (1972)

Band structure with spin-orbit coupling