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  1. Third-Parties
  2. MatprojStructure
  3. mp-556341

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-556341
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 76
  • Number of elements: 4
  • Element list: ['Ti', 'S', 'Br', 'O']
  • Chemical System: Br-O-S-Ti
  • Density: 2.7156499381005026
  • Atomic Density: 0.032936478991857025
  • Unit Cell Volume: 2307.471907327729
  • Molar Volume: 18.28410608641218
  • Full Formula: Ti16 S32 Br24 O4
  • Reduced Formula: Ti4S8Br6O
  • Formula Anonymous: AB4C6D8
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -438.32893856
  • Final energy per atom: -5.76748603368421
  • 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.