• Formula : Li2SnSe3
  • Space Group : Cc (9)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 12.522
    b = 7.2137
    c = 7.7692
    α = 90.0
    β = 120.96
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 76
  • Band gap = 1.4145 eV
    Direct Gap = 1.415 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Lithium Chalcogenidotetrelates: LiChT---Synthesis and Characterization of New Li+Ion Conducting Li/Sn/Se Compounds,
    Chemistry of Materials 25, 2961 (2013)

Band structure with spin-orbit coupling