• Formula : Li2Pd
  • Space Group : P6/mmm (191)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.2267
    b = 4.2267
    c = 2.7319
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 3
    Total number of electrons per primitive cell = 24
  • Band gap = 0.0 eV
    Direct Gap = 0.079 eV
    Metallicity = 0.640
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Note on the occurence of intermetallic compounds in the lithium - palladium system,
    Journal of the Less-Common Metals 48, 345 (1976)

Band structure with spin-orbit coupling