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  1. Third-Parties
  2. MatprojStructure
  3. mp-1214918

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-1214918
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 84
  • Number of elements: 5
  • Element list: ['B', 'C', 'Br', 'N', 'F']
  • Chemical System: B-Br-C-F-N
  • Density: 2.1177017356997196
  • Atomic Density: 0.06569458396421775
  • Unit Cell Volume: 1278.6442189169318
  • Molar Volume: 9.16687555747383
  • Full Formula: B6 C36 Br6 N6 F30
  • Reduced Formula: BC6BrNF5
  • Formula Anonymous: ABCD5E6
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -570.44955941
  • Final energy per atom: -6.791066183452381
  • 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.