• Formula : NaCr2In(H2O5)2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.741
    b = 5.567
    c = 7.497
    α = 90.0
    β = 113.78
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 114
  • Band gap = 2.8092 eV
    Direct Gap = 2.828 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    NaIn(CrO~4~)~2~·2H~2~O, the first indium(III) member of the kr\"ohnkite family,
    Acta Crystallographica Section C 62, i35 (2006)

Band structure with spin-orbit coupling