• Formula : AlPO4
  • Space Group : P2_1 (4)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.0803
    b = 5.0703
    c = 8.2992
    α = 90.0
    β = 90.0
    γ = 119.604
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 64
  • Band gap = 5.6822 eV
    Direct Gap = 5.682 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 280773

Band structure with spin-orbit coupling