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  1. Third-Parties
  2. MatprojStructure
  3. mp-569814

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-569814
  • 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: 40
  • Number of elements: 2
  • Element list: ['Ti', 'Br']
  • Chemical System: Br-Ti
  • Density: 2.5958186983565117
  • Atomic Density: 0.021269535725931692
  • Unit Cell Volume: 1880.6240303229674
  • Molar Volume: 28.313456568108545
  • Full Formula: Ti8 Br32
  • Reduced Formula: TiBr4
  • Formula Anonymous: AB4
  • Spacegroup Number: 205
  • Spacegroup Symbol: Pa-3
  • Crystal System: cubic
  • Pointgroup: m-3

Thermodynamics:

  • Final energy: -181.89698249
  • Final energy per atom: -4.54742456225
  • 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.