• Formula : AlPO4
  • Space Group : P6_222 (180)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.04
    b = 5.04
    c = 11.061
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 96
  • Band gap = 5.9031 eV
    Direct Gap = 5.917 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The temperature dependence of the crystal structure of berlinite, a quartz-type form of AlPO4 Sample: T = 598 C,
    Physics and Chemistry of Minerals 24, 243 (1997)

Band structure with spin-orbit coupling