• Formula : BaSbSe2F
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.1944
    b = 6.3315
    c = 13.804
    α = 85.34
    β = 85.18
    γ = 89.82
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 136
  • Band gap = 1.1197 eV
    Direct Gap = 1.373 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

Band structure with spin-orbit coupling