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  1. Third-Parties
  2. MatprojStructure
  3. mp-554590

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-554590
  • 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: 48
  • Number of elements: 4
  • Element list: ['Cu', 'B', 'Br', 'O']
  • Chemical System: B-Br-Cu-O
  • Density: 4.176933732263975
  • Atomic Density: 0.10892922938942494
  • Unit Cell Volume: 440.65307602974684
  • Molar Volume: 5.528489271204411
  • Full Formula: Cu6 B14 Br2 O26
  • Reduced Formula: Cu3B7BrO13
  • Formula Anonymous: AB3C7D13
  • Spacegroup Number: 219
  • Spacegroup Symbol: F-43c
  • Crystal System: cubic
  • Pointgroup: -43m

Thermodynamics:

  • Final energy: -359.31988351
  • Final energy per atom: -7.485830906458333
  • 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.