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  1. Third-Parties
  2. MatprojStructure
  3. mp-1182632

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-1182632
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 6
  • Element list: ['Fe', 'H', 'C', 'S', 'Br', 'O']
  • Chemical System: Br-C-Fe-H-O-S
  • Density: 1.5737020798832393
  • Atomic Density: 0.07935180033377423
  • Unit Cell Volume: 806.5349460352434
  • Molar Volume: 7.589167145130062
  • Full Formula: Fe1 H36 C12 S6 Br3 O6
  • Reduced Formula: FeH36C12S6(BrO2)3
  • Formula Anonymous: AB3C6D6E12F36
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -326.42499701
  • Final energy per atom: -5.10039057828125
  • 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.