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  1. Third-Parties
  2. MatprojStructure
  3. mp-1197013

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-1197013
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 92
  • Number of elements: 6
  • Element list: ['B', 'As', 'H', 'C', 'Br', 'N']
  • Chemical System: As-B-Br-C-H-N
  • Density: 1.8546745380060223
  • Atomic Density: 0.06431925060584011
  • Unit Cell Volume: 1430.3649239291124
  • Molar Volume: 9.362890119638921
  • Full Formula: B8 As4 H52 C12 Br12 N4
  • Reduced Formula: B2AsH13C3Br3N
  • Formula Anonymous: ABC2D3E3F13
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -440.8330203399999
  • Final energy per atom: -4.791663264565217
  • 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.