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  1. Third-Parties
  2. MatprojStructure
  3. mp-556004

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-556004
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 4
  • Element list: ['Ba', 'In', 'Br', 'O']
  • Chemical System: Ba-Br-In-O
  • Density: 5.898231429121717
  • Atomic Density: 0.0483581938007019
  • Unit Cell Volume: 248.14822591297497
  • Molar Volume: 12.453196214935124
  • Full Formula: Ba3 In2 Br2 O5
  • Reduced Formula: Ba3In2Br2O5
  • Formula Anonymous: A2B2C3D5
  • Spacegroup Number: 139
  • Spacegroup Symbol: I4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -69.06052844
  • Final energy per atom: -5.755044036666667
  • 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.