• Formula : GaPO4
  • Space Group : P3_121 (152)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 4.899
    b = 4.899
    c = 11.034
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 126
  • Band gap = 4.8416 eV
    Direct Gap = 4.939 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Cristallochimie des phases GaPO4, AlAsO4 et GaAsO4. Etude comparee des structures de type quartz alpha,
    Revue de Chimie Minerale 20, 338 (1983)

Band structure with spin-orbit coupling