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  1. Third-Parties
  2. MatprojStructure
  3. mp-697120

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-697120
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 4
  • Element list: ['B', 'H', 'N', 'F']
  • Chemical System: B-F-H-N
  • Density: 2.092265547104981
  • Atomic Density: 0.10921087657805724
  • Unit Cell Volume: 164.81874849832107
  • Molar Volume: 5.514231685244045
  • Full Formula: B2 H6 N2 F8
  • Reduced Formula: BH3NF4
  • Formula Anonymous: ABC3D4
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -101.75148158000002
  • Final energy per atom: -5.652860087777778
  • 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.