• Formula : CsH3O2
  • Space Group : I4_1/amd (141)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.38088
    b = 4.38088
    c = 15.46525
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 48
  • Band gap = 4.5945 eV
    Direct Gap = 4.737 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A tetragonal polymorph of caesium hydroxide monohydrate, CsOH·H~2~O, from X-ray powder data,
    Acta Crystallographica Section C 58, i31 (2002)

Band structure with spin-orbit coupling