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  1. Third-Parties
  2. MatprojStructure
  3. mp-677715

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-677715
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 103
  • Number of elements: 5
  • Element list: ['B', 'H', 'C', 'N', 'O']
  • Chemical System: B-C-H-N-O
  • Density: 0.8470246203348821
  • Atomic Density: 0.08143683781112548
  • Unit Cell Volume: 1264.7838836631333
  • Molar Volume: 7.394860755727042
  • Full Formula: B3 H60 C16 N12 O12
  • Reduced Formula: B3H60C16(NO)12
  • Formula Anonymous: A3B12C12D16E60
  • Spacegroup Number: 215
  • Spacegroup Symbol: P-43m
  • Crystal System: cubic
  • Pointgroup: -43m

Thermodynamics:

  • Final energy: -587.54958093
  • Final energy per atom: -5.704364863398059
  • 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.