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  1. Third-Parties
  2. MatprojStructure
  3. mp-1201750

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-1201750
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 212
  • Number of elements: 5
  • Element list: ['B', 'H', 'C', 'S', 'F']
  • Chemical System: B-C-F-H-S
  • Density: 1.1586912149691364
  • Atomic Density: 0.08976076103657496
  • Unit Cell Volume: 2361.8338074653357
  • Molar Volume: 6.709101717114618
  • Full Formula: B52 H108 C24 S12 F16
  • Reduced Formula: B13H27C6S3F4
  • Formula Anonymous: A3B4C6D13E27
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -1127.92538429
  • Final energy per atom: -5.320402756084905
  • 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.