• Formula : Li3PO4
  • Space Group : Pmn2_1 (31)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 6.115
    b = 5.2394
    c = 4.8554
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 76
  • Band gap = 6.1067 eV
    Direct Gap = 6.197 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of twinned low-temperature lithium phosphate Note: dimorphic with lithiophosphate,
    Inorganic Chemistry 6, 119 (1967)

Band structure with spin-orbit coupling