• Formula : CaInAu
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.382
    b = 4.594
    c = 8.394
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 136
  • Band gap = 0.0 eV
    Direct Gap = 0.047 eV
    Metallicity = 0.535
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Syntheses and crystal structures of Ca Cu Ge, Ca Au In, and Ca Au Sn- three different superstructures of the K Hg2 type,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 624, 1727 (1998)

Band structure with spin-orbit coupling