• Formula : AlPO4
  • Space Group : C222_1 (20)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 7.1023
    b = 7.0956
    c = 7.0146
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 64
  • Band gap = 5.7731 eV
    Direct Gap = 5.773 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 98380

Band structure with spin-orbit coupling