• Formula : Li2H2SeO5
  • Space Group : P2_1 (4)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.5798
    b = 5.0284
    c = 8.4521
    α = 90.0
    β = 107.634
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 88
  • Band gap = 4.7043 eV
    Direct Gap = 4.704 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Dilithium selenate hydrate, Li~2~SeO~4~.H~2~O,
    Acta Crystallographica, Section E 59, i25 (2003)

Band structure with spin-orbit coupling