• Formula : Ba(SiNi)2
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.5
    b = 5.35
    c = 11.33
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 76
  • Band gap = 0.0 eV
    Direct Gap = 0.019 eV
    Metallicity = 0.577
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Struktur der Phase Ba Ni2 Si2 und ihre Verwandtschaft zum Th Cr2 Si2-Strukturtyp,
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (33,1978-41,1986) 35, 297 (1980)

Band structure with spin-orbit coupling