• Formula : InPH2O5
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.4342
    b = 5.5508
    c = 6.5446
    α = 97.593
    β = 94.558
    γ = 107.565
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 100
  • Band gap = 3.7997 eV
    Direct Gap = 3.887 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The missing link: synthesis, crystal structure, and thermogravimetric studies of InPO4*H2O,
    Inorganic Chemistry 37, 6181 (1998)

Band structure with spin-orbit coupling