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  1. Third-Parties
  2. MatprojStructure
  3. mp-1196660

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-1196660
  • 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: 144
  • Number of elements: 4
  • Element list: ['B', 'H', 'N', 'O']
  • Chemical System: B-H-N-O
  • Density: 1.8997487575858045
  • Atomic Density: 0.10291936572210937
  • Unit Cell Volume: 1399.1535897025606
  • Molar Volume: 5.85131934864452
  • Full Formula: B40 H32 N8 O64
  • Reduced Formula: B5H4NO8
  • Formula Anonymous: AB4C5D8
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -1074.77988454
  • Final energy per atom: -7.463749198194445
  • 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.