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  1. Third-Parties
  2. MatprojStructure
  3. mp-849797

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-849797
  • 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: 160
  • Number of elements: 5
  • Element list: ['B', 'H', 'C', 'S', 'Br']
  • Chemical System: B-Br-C-H-S
  • Density: 1.5013453068178624
  • Atomic Density: 0.08572573048431836
  • Unit Cell Volume: 1866.4174582830587
  • Molar Volume: 7.0248929066887555
  • Full Formula: B48 H80 C16 S8 Br8
  • Reduced Formula: B6H10C2SBr
  • Formula Anonymous: ABC2D6E10
  • Spacegroup Number: 19
  • Spacegroup Symbol: P2_12_121
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -832.58916323
  • Final energy per atom: -5.2036822701875005
  • 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.