• Formula : AsPO4
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.4315
    b = 5.0229
    c = 7.2039
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 136
  • Band gap = 4.9731 eV
    Direct Gap = 5.116 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Preparation and crystal structure of arsenic(III) phosphorus(V) oxide, AsPO4,
    Zeitschrift fur Naturforschung B 37, 136 (1982)

Band structure with spin-orbit coupling