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  1. Third-Parties
  2. MatprojStructure
  3. mp-1202539

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-1202539
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 276
  • Number of elements: 4
  • Element list: ['B', 'H', 'N', 'O']
  • Chemical System: B-H-N-O
  • Density: 0.9772256174718723
  • Atomic Density: 0.11199349876092503
  • Unit Cell Volume: 2464.4287664338735
  • Molar Volume: 5.3772235233543295
  • Full Formula: B80 H168 N16 O12
  • Reduced Formula: B20H42N4O3
  • Formula Anonymous: A3B4C20D42
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -1391.46271676
  • Final energy per atom: -5.041531582463768
  • 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.