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  1. Third-Parties
  2. MatprojStructure
  3. mp-1197561

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-1197561
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 96
  • Number of elements: 3
  • Element list: ['B', 'H', 'Br']
  • Chemical System: B-Br-H
  • Density: 1.2865569287066942
  • Atomic Density: 0.09245744653513982
  • Unit Cell Volume: 1038.3155018618622
  • Molar Volume: 6.513418859898102
  • Full Formula: B40 H52 Br4
  • Reduced Formula: B10H13Br
  • Formula Anonymous: AB10C13
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -472.15285257
  • Final energy per atom: -4.9182588809375
  • 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.