• Formula : B2Pd5
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 12.7759
    b = 4.9497
    c = 5.4704
    α = 90.0
    β = 97.049
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 192
  • Band gap = 0.0 eV
    Direct Gap = 0.040 eV
    Metallicity = 0.428
    Topological Z2 indices ν = (1;000)
  • 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