• Formula : Ca5Ir
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.656
    b = 15.917
    c = 6.793
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 268
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.625
    Topological Z2 indices ν = (1;110)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 156887

Band structure with spin-orbit coupling