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  1. Third-Parties
  2. MatprojStructure
  3. mp-556118

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-556118
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 3
  • Element list: ['Ba', 'Hg', 'O']
  • Chemical System: Ba-Hg-O
  • Density: 6.885496088705614
  • Atomic Density: 0.04483769188874249
  • Unit Cell Volume: 535.2639484555123
  • Molar Volume: 13.430978505635334
  • Full Formula: Ba6 Hg6 O12
  • Reduced Formula: BaHgO2
  • Formula Anonymous: ABC2
  • Spacegroup Number: 182
  • Spacegroup Symbol: P6_322
  • Crystal System: hexagonal
  • Pointgroup: 622

Thermodynamics:

  • Final energy: -118.03170298
  • Final energy per atom: -4.917987624166667
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.