• Formula : ScB4Ir3
  • Space Group : P6_3/m (176)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.576
    b = 7.576
    c = 3.442
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 148
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.211
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Studies of the (Sc, Zr, Hf) - (Rh, Ir) - B systems,
    Journal of the Less-Common Metals 67, 41 (1979)

Band structure with spin-orbit coupling