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  1. Third-Parties
  2. MatprojStructure
  3. mp-1199984

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-1199984
  • 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: 156
  • Number of elements: 7
  • Element list: ['B', 'H', 'C', 'S', 'I', 'N', 'F']
  • Chemical System: B-C-F-H-I-N-S
  • Density: 2.951826151305294
  • Atomic Density: 0.04584656823302496
  • Unit Cell Volume: 3402.65380839623
  • Molar Volume: 13.135423199815492
  • Full Formula: B44 H44 C16 S4 I40 N4 F4
  • Reduced Formula: B11H11C4SI10NF
  • Formula Anonymous: ABCD4E10F11G11
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -771.07338931
  • Final energy per atom: -4.9427781366025645
  • 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.