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  1. Third-Parties
  2. MatprojStructure
  3. mp-560159

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-560159
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 70
  • Number of elements: 5
  • Element list: ['B', 'H', 'C', 'N', 'O']
  • Chemical System: B-C-H-N-O
  • Density: 1.0177993221027832
  • Atomic Density: 0.11284990049601497
  • Unit Cell Volume: 620.2929705061804
  • Molar Volume: 5.33641654403821
  • Full Formula: B12 H42 C10 N4 O2
  • Reduced Formula: B6H21C5N2O
  • Formula Anonymous: AB2C5D6E21
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -378.18942401
  • Final energy per atom: -5.402706057285714
  • 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.