• Formula : Na2B2Se7
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 14.919
    b = 6.703
    c = 11.863
    α = 90.0
    β = 119.17
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 132
  • Band gap = 1.5748 eV
    Direct Gap = 1.694 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Na2 B2 Se7, K2 B2 S7 und K2 B2 Se7: Drei Perchalkogenoborate mit neuem polymeren Anionengeruest,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 620, 1898 (1994)

Band structure with spin-orbit coupling