• Formula : BPd2
  • Space Group : Pnnm (58)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.6918
    b = 5.1271
    c = 3.1096
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 78
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.880
    Topological Z2 indices ν = (1;010)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of Pd2 B,
    Journal of Solid State Chemistry 31, 361 (1980)

Band structure with spin-orbit coupling