• Formula : Ca2AlPd2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.017
    b = 5.7669
    c = 7.7421
    α = 90.0
    β = 102.54
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 118
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.504
    Topological Z2 indices ν = (0;011)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Linear Metal Chains in Ca2M2X (M = Pd, Pt; X = Al, Ge): Origin of the Pairwise Distortion and Its Role in the Structure Stability,
    Chemistry of Materials 27, 304 (2015)

Band structure with spin-orbit coupling