• Formula : BaSb2F12
  • Space Group : P1 (1)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 4.885
    b = 5.074
    c = 8.627
    α = 104.7
    β = 100.25
    γ = 116.5
  • Number of atoms per primitive cell = 15
    Total number of electrons per primitive cell = 104
  • Band gap = 0.0 eV
    Direct Gap = 6.180 eV
    Metallicity = 1.000
    Topological Z2 indices ν = ?
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 39346

Band structure with spin-orbit coupling