• Formula : BaCO3
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.258
    b = 5.258
    c = 5.64
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 64
  • Band gap = 4.3243 eV
    Direct Gap = 4.751 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Compression of witherite to 8 GPa and the crystal structure of BaCO3 II Sample: P = 7.2 GPa,
    Physics and Chemistry of Minerals 27, 467 (2000)

Band structure with spin-orbit coupling