• Formula : Ba2WO3F4
  • Space Group : Cc (9)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 9.281
    b = 9.361
    c = 7.183
    α = 90.0
    β = 92.48
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 188
  • Band gap = 2.9569 eV
    Direct Gap = 2.976 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 201653

Band structure with spin-orbit coupling