• Formula : InAsH2O5
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.5
    b = 5.72
    c = 6.685
    α = 98.9
    β = 94.6
    γ = 107.55
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 100
  • Band gap = 2.7601 eV
    Direct Gap = 2.844 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Octahedral--tetrahedral framework structures of InAsO~4~·H~2~O and PbIn(AsO~4~)(AsO~3~OH),
    Acta Crystallographica Section C 61, i86 (2005)

Band structure with spin-orbit coupling