• Formula : Li3P
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.2286
    b = 4.2286
    c = 7.5566
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 28
  • Band gap = 0.695 eV
    Direct Gap = 2.117 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Reinvestigation of trilithium phosphide, Li~3~P,
    Acta Crystallographica Section E 63, i97 (2007)

Band structure with spin-orbit coupling