• Formula : Li2BPd3
  • Space Group : P4_332 (212)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 6.7534
    b = 6.7534
    c = 6.7534
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 252
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.557
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Li2 Pd3 B and Li2 Pt3 B; ternary lithium borides of palladium and platinum with boron in octahedral coordination,
    Journal of Solid State Chemistry 133, 21 (1997)

Band structure with spin-orbit coupling