• Formula : BaBClF4
  • Space Group : Pmn2_1 (31)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.228
    b = 9.351
    c = 4.734
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 96
  • Band gap = 6.2092 eV
    Direct Gap = 6.211 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 188654

Band structure with spin-orbit coupling