• Formula : CaAlPt
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.1581
    b = 4.2853
    c = 7.7536
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 92
  • Band gap = 0.0 eV
    Direct Gap = 0.006 eV
    Metallicity = 0.883
    Topological Z2 indices ν = (0;011)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Calcium platinum aluminium, CaPtAl,
    Acta Crystallographica, Section E 67, i55 (2011)

Band structure with spin-orbit coupling