• Formula : CaGaPt
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.184
    b = 4.429
    c = 7.595
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 132
  • Band gap = 0.0 eV
    Direct Gap = 0.010 eV
    Metallicity = 0.817
    Topological Z2 indices ν = (0;011)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Darstellung und Kristallstrukturen der Verbindungen Ca Pt Ga, Ca Pt In und Ca Pd.4 Ga1.6,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 620, 1151 (1994)

Band structure with spin-orbit coupling