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  1. Third-Parties
  2. MatprojStructure
  3. mp-862539

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-862539
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 15
  • Number of elements: 5
  • Element list: ['B', 'H', 'C', 'N', 'F']
  • Chemical System: B-C-F-H-N
  • Density: 1.5727988341278742
  • Atomic Density: 0.09672609387876713
  • Unit Cell Volume: 155.07707794755405
  • Molar Volume: 6.2259732803310825
  • Full Formula: B1 H6 C1 N3 F4
  • Reduced Formula: BH6CN3F4
  • Formula Anonymous: ABC3D4E6
  • Spacegroup Number: 160
  • Spacegroup Symbol: R3mH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -90.44369816
  • Final energy per atom: -6.029579877333333
  • 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.