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  1. Third-Parties
  2. MatprojStructure
  3. mp-696379

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-696379
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 4
  • Element list: ['B', 'H', 'O', 'F']
  • Chemical System: B-F-H-O
  • Density: 1.9486173738896113
  • Atomic Density: 0.0997975960186165
  • Unit Cell Volume: 180.3650660747603
  • Molar Volume: 6.034354533827261
  • Full Formula: B2 H6 O2 F8
  • Reduced Formula: BH3OF4
  • Formula Anonymous: ABC3D4
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -100.08359328
  • Final energy per atom: -5.560199626666667
  • 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.