• Formula : CaPd5
  • Space Group : P6/mmm (191)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.147
    b = 5.147
    c = 4.224
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 100
  • Band gap = 0.0 eV
    Direct Gap = 0.007 eV
    Metallicity = 0.630
    Topological Z2 indices ν = (1;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A new Ca Cu5-structure in the (Ca, Pd) system,
    Scripta Metallurgica 24, 1697 (1990)

Band structure with spin-orbit coupling