• Formula : LiH3O2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.37
    b = 8.26
    c = 3.19
    α = 90.0
    β = 110.3
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 36
  • Band gap = 3.8048 eV
    Direct Gap = 3.883 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Refinement of the crystal structure of lithium hydroxide monohydrate,
    Acta Crystallographica B (24,1968-38,1982) 27, 1682 (1971)

Band structure with spin-orbit coupling