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  1. Third-Parties
  2. MatprojStructure
  3. mp-706227

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-706227
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 96
  • Number of elements: 5
  • Element list: ['B', 'H', 'C', 'N', 'O']
  • Chemical System: B-C-H-N-O
  • Density: 1.257394939178108
  • Atomic Density: 0.07974991233896461
  • Unit Cell Volume: 1203.7630786597847
  • Molar Volume: 7.55128198060435
  • Full Formula: B6 H30 C24 N24 O12
  • Reduced Formula: BH5C4(N2O)2
  • Formula Anonymous: AB2C4D4E5
  • Spacegroup Number: 34
  • Spacegroup Symbol: Pnn2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -612.8413174
  • Final energy per atom: -6.383763722916666
  • 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.