• Formula : Ca(SiAu)2
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.32
    b = 4.32
    c = 10.02
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 40
  • Band gap = 0.0 eV
    Direct Gap = 0.028 eV
    Metallicity = 0.718
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Neue Verbindungen A B2 X2 (A= Erdalkalimetall, B= Uebergangselement, X= Element(IV)) im ThCr2Si2-Typ,
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (2,1947-32,1977) 31, 890 (1976)

Band structure with spin-orbit coupling