• Formula : BPd3
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.4602
    b = 7.5596
    c = 4.8417
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 228
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.634
    Topological Z2 indices ν = (1;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Powder diffraction data for borides Pd3 B and Pd5 B2 and the formation of an amorphous boride Pd2 B,
    Powder Diffraction 16, 98 (2001)

Band structure with spin-orbit coupling