• Formula : BaSe2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.82
    b = 4.929
    c = 9.335
    α = 90.0
    β = 118.48
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 44
  • Band gap = 1.009 eV
    Direct Gap = 1.076 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structures of Ba Se2 and Ba Se3,
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (33,1978-41,1986) 36, 14 (1981)

Band structure with spin-orbit coupling