• Formula : LiAlPHO5
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.713
    b = 7.708
    c = 7.0194
    α = 91.31
    β = 117.93
    γ = 91.77
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 84
  • Band gap = 6.1578 eV
    Direct Gap = 6.188 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 68921

Band structure with spin-orbit coupling