• Formula : Li2H2SO5
  • Space Group : P2_1 (4)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.4537
    b = 4.857
    c = 8.1734
    α = 90.0
    β = 107.367
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 88
  • Band gap = 5.8538 eV
    Direct Gap = 5.854 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Neutron-diffraction study of lithium sulfate monohydrate,
    Journal of Chemical Physics 48, 5561 (1968)

Band structure with spin-orbit coupling