• Formula : Li2SO5
  • Space Group : P2_1 (4)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.43
    b = 4.83
    c = 8.14
    α = 90.0
    β = 107.58
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 84
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.343
    Topological Z2 indices ν = (0;100)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Crystal Structure of Lithium Sulphate Mono-Hydrate, Li2 S O4 (H2 O) _cod_database_code 1010246,
    Zeitschrift fur Kristallographie 89, 456 (1934)

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes