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  1. Third-Parties
  2. MatprojStructure
  3. mp-556428

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-556428
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 4
  • Element list: ['Ba', 'Fe', 'Br', 'O']
  • Chemical System: Ba-Br-Fe-O
  • Density: 4.738471791423461
  • Atomic Density: 0.04485130239866524
  • Unit Cell Volume: 535.1015180489883
  • Molar Volume: 13.426902760752867
  • Full Formula: Ba6 Fe4 Br4 O10
  • Reduced Formula: Ba3Fe2Br2O5
  • Formula Anonymous: A2B2C3D5
  • Spacegroup Number: 199
  • Spacegroup Symbol: I2_13
  • Crystal System: cubic
  • Pointgroup: 23

Thermodynamics:

  • Final energy: -160.08439624
  • Final energy per atom: -6.670183176666666
  • 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.