• Formula : GaIr
  • Space Group : Pm-3m (221)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.004
    b = 3.004
    c = 3.004
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 2
    Total number of electrons per primitive cell = 30
  • Band gap = 0.0 eV
    Direct Gap = 0.060 eV
    Metallicity = 0.163
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Verbindungen Ta3 Ga2 und Ir Ga,
    Monatshefte fuer Chemie (-108,1977) 94, 841 (1963)

Band structure with spin-orbit coupling