• Formula : CaIn2Au
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.5635
    b = 10.748
    c = 7.5969
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 94
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.805
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis, structure, chemical bonding and properties of CaTIn2 (T = Pd, Pt, Au) - the case for monovalent calcium,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 625, 789 (1999)

Band structure with spin-orbit coupling