• Formula : LiNbWO6
  • Space Group : P-42_1m (113)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 4.6818
    b = 4.6818
    c = 9.2754
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 132
  • Band gap = 2.5176 eV
    Direct Gap = 2.607 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Li Nb W O~6~: Crystal structure of its two allotropic forms,
    Materials Research Bulletin 23, 1163 (1988)

Band structure with spin-orbit coupling