• Formula : CsBSe3
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.57
    b = 12.791
    c = 6.171
    α = 90.0
    β = 107.09
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 120
  • Band gap = 1.7859 eV
    Direct Gap = 1.948 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Syntheses, crystal structures, and properties of the three novel perselenoborates Rb B Se3, Cs B Se3 and Tl B Se3 with polymeric chain anions,
    Journal of Solid State Chemistry 157, 206 (2001)

Band structure with spin-orbit coupling