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  1. Third-Parties
  2. MatprojStructure
  3. mp-554318

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-554318
  • 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: 44
  • Number of elements: 6
  • Element list: ['B', 'H', 'C', 'Br', 'N', 'F']
  • Chemical System: B-Br-C-F-H-N
  • Density: 1.7733755444781414
  • Atomic Density: 0.09795865405014326
  • Unit Cell Volume: 449.16909513147453
  • Molar Volume: 6.14763526346266
  • Full Formula: B2 H22 C8 Br2 N2 F8
  • Reduced Formula: BH11C4BrNF4
  • Formula Anonymous: ABCD4E4F11
  • Spacegroup Number: 11
  • Spacegroup Symbol: P12_1/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -237.49716646
  • Final energy per atom: -5.3976628740909085
  • 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.