• Formula : SbPO5
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.791
    b = 8.033
    c = 7.046
    α = 90.0
    β = 115.9
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 80
  • Band gap = 3.0941 eV
    Direct Gap = 3.094 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis, thermal stability, and crystal structure of Antimony(V) phosphate Sb O P O4,
    Journal of Solid State Chemistry 63, 81 (1986)

Band structure with spin-orbit coupling