• Formula : Na3LiWO5
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.8466
    b = 6.0253
    c = 5.6381
    α = 106.784
    β = 114.548
    γ = 91.082
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 148
  • Band gap = 10.5658 eV
    Direct Gap = 0.029 eV
    Metallicity = 1.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 49027

Band structure with spin-orbit coupling