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  1. Third-Parties
  2. MatprojStructure
  3. mp-558377

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-558377
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 116
  • Number of elements: 5
  • Element list: ['B', 'H', 'C', 'N', 'O']
  • Chemical System: B-C-H-N-O
  • Density: 1.536371760401269
  • Atomic Density: 0.10741802366836667
  • Unit Cell Volume: 1079.8932622157395
  • Molar Volume: 5.606266578309287
  • Full Formula: B8 H48 C12 N24 O24
  • Reduced Formula: B2H12C3(NO)6
  • Formula Anonymous: A2B3C6D6E12
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -770.52822242
  • Final energy per atom: -6.642484676034483
  • 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.