• Formula : Ca(AlSi)2
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.13
    b = 4.13
    c = 7.145
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 24
  • Band gap = 0.0 eV
    Direct Gap = 0.524 eV
    Metallicity = 0.208
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of the compound Ca Al2 Si2 and its analogues,
    Ukrains'kii Fizichnii Zhurnal (Ukrainian Edition) 12, 447 (1967)

Band structure with spin-orbit coupling