• Formula : CaGaAu
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.282
    b = 4.542
    c = 7.733
    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 = 0.039 eV
    Metallicity = 0.506
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Darstellung und Kristallstrukturen von Ca Au Al, Ca Au Ga, Yb Au Al, Yb Pd Al und Yb Pt Al (im Ti Ni Si-Typ) und Cd Pd Al, einer Variante des Pb F Cl-Typs,
    Journal of Alloys Compd. 201, 197 (1993)

Band structure with spin-orbit coupling