• Formula : BaHgS2
  • Space Group : Pmc2_1 (26)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 4.217
    b = 14.409
    c = 7.335
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 136
  • Band gap = 1.2035 eV
    Direct Gap = 1.237 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis and Characterization of Mid-Infrared Transparency Compounds: Acentric BaHgS2 and Centric Ba8Hg4S5Se7.,
    Inorganic chemistry 54, 2772 (2015)

Band structure with spin-orbit coupling