• Formula : Li2B2Se5
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.616
    b = 5.3181
    c = 12.382
    α = 90.0
    β = 109.96
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 84
  • Band gap = 1.7208 eV
    Direct Gap = 1.912 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The first perselenoborate with a novel three-dimensional anion network,
    Phosphorus, Sulfur, Silicon and Related Elements 169, 169 (2001)

Band structure with spin-orbit coupling