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  1. Third-Parties
  2. MatprojStructure
  3. mp-1194781

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-1194781
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 176
  • Number of elements: 6
  • Element list: ['B', 'H', 'C', 'S', 'O', 'F']
  • Chemical System: B-C-F-H-O-S
  • Density: 1.347782961774141
  • Atomic Density: 0.08183836273054297
  • Unit Cell Volume: 2150.580658358099
  • Molar Volume: 7.358579227480649
  • Full Formula: B40 H56 C40 S4 O12 F24
  • Reduced Formula: B10H14C10S(OF2)3
  • Formula Anonymous: AB3C6D10E10F14
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -1051.0596425800002
  • Final energy per atom: -5.971929787386364
  • 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.