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  1. Third-Parties
  2. MatprojStructure
  3. mp-722880

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-722880
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 140
  • Number of elements: 6
  • Element list: ['Ba', 'Re', 'H', 'C', 'N', 'O']
  • Chemical System: Ba-C-H-N-O-Re
  • Density: 3.237736562065021
  • Atomic Density: 0.08343709920536267
  • Unit Cell Volume: 1677.9106816192132
  • Molar Volume: 7.217581648156033
  • Full Formula: Ba4 Re8 H48 C12 N24 O44
  • Reduced Formula: BaRe2H12C3N6O11
  • Formula Anonymous: AB2C3D6E11F12
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -977.95975621
  • Final energy per atom: -6.985426830071429
  • 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.