• Formula : Ba2SiSe4
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.184
    b = 7.033
    c = 6.872
    α = 90.0
    β = 109.2
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 96
  • Band gap = 2.3537 eV
    Direct Gap = 2.365 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 49750

Band structure with spin-orbit coupling