• Formula : Ba(BSe3)2
  • Space Group : Cmce (64)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 11.326
    b = 7.6587
    c = 10.315
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 104
  • Band gap = 1.7291 eV
    Direct Gap = 1.739 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    2D-polymeric anion networks: the two novel perselenoborates Ba B2 Se6 and Ba2 B4 Se13,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 628, 1561 (2002)

Band structure with spin-orbit coupling