• Formula : Ba(CuSe)2
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.595
    b = 4.208
    c = 10.773
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 176
  • Band gap = 0.4905 eV
    Direct Gap = 0.491 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    alpha- und beta-(Ba Cu2 X2) (X = S, Se) - Darstellung von Einkristallen in Kaliumchalkogenocyanat-Schmelzen,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 625, 2033 (1999)

Band structure with spin-orbit coupling