• Formula : Y(SiIr)2
  • Space Group : P4/nmm (129)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.072
    b = 4.072
    c = 9.72
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 106
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.926
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Sructural investigation of YIr2Si2,
    Revue de Chimie Minerale 21, 239 (1984)

Band structure with spin-orbit coupling