• Formula : ScIr2
  • Space Group : Fd-3m (227)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.348
    b = 7.348
    c = 7.348
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 90
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.329
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Laves phase compounds of rare earths and of hafnium with noble metals,
    Acta Crystallographica (1,1948-23,1967) 12, 651 (1959)

Band structure with spin-orbit coupling