• Formula : Ca2SiIr2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.6567
    b = 5.8252
    c = 7.3019
    α = 90.0
    β = 100.212
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 116
  • Band gap = 0.0 eV
    Direct Gap = 0.096 eV
    Metallicity = 0.412
    Topological Z2 indices ν = (0;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthese und Kristallstrukturen der Calcium-Iridiumsilicide Ca3 Ir4Si4 und Ca2 Ir2 Si,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 628, 1806 (2002)

Band structure with spin-orbit coupling