• Formula : Tl3BO3
  • Space Group : P6_3/m (176)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.275
    b = 9.275
    c = 3.775
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 120
  • Band gap = 1.3717 eV
    Direct Gap = 1.560 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure et filiation structurale de phases Tl6 S O7 et Tl3 B O3,
    Revue de Chimie Minerale 12, 210 (1975)

Band structure with spin-orbit coupling