• Formula : Li2W2O7
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.283
    b = 7.05
    c = 5.037
    α = 85.4
    β = 102.13
    γ = 110.29
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 208
  • Band gap = 3.7985 eV
    Direct Gap = 3.863 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of Li2 W2 O7,
    Acta Crystallographica B (24,1968-38,1982) 31, 1451 (1975)

Band structure with spin-orbit coupling