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  1. Third-Parties
  2. MatprojStructure
  3. mp-1198154

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-1198154
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 296
  • Number of elements: 6
  • Element list: ['B', 'H', 'C', 'S', 'N', 'Cl']
  • Chemical System: B-C-Cl-H-N-S
  • Density: 1.1771145844680744
  • Atomic Density: 0.08780946878048247
  • Unit Cell Volume: 3370.9348673999984
  • Molar Volume: 6.858190629822542
  • Full Formula: B88 H144 C32 S16 N8 Cl8
  • Reduced Formula: B11H18C4S2NCl
  • Formula Anonymous: ABC2D4E11F18
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -1585.28760876
  • Final energy per atom: -5.355701380945946
  • 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.