• Formula : Li2W2O7
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.26
    b = 7.1
    c = 5.06
    α = 95.0
    β = 78.0
    γ = 110.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 208
  • Band gap = 3.8733 eV
    Direct Gap = 3.915 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 21048

Band structure with spin-orbit coupling