• Formula : ScPO4
  • Space Group : I4_1/amd (141)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.578
    b = 6.578
    c = 5.796
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 80
  • Band gap = 4.4694 eV
    Direct Gap = 4.641 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Structure of anhydrous scandium phosphate,
    Acta Crystallographica (1,1948-23,1967) 9, 677 (1956)

Band structure with spin-orbit coupling