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  1. Third-Parties
  2. MatprojStructure
  3. mp-1197646

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-1197646
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 172
  • Number of elements: 4
  • Element list: ['Ba', 'Te', 'Br', 'O']
  • Chemical System: Ba-Br-O-Te
  • Density: 5.095071765243394
  • Atomic Density: 0.0496052941950532
  • Unit Cell Volume: 3467.371835830225
  • Molar Volume: 12.140117013156527
  • Full Formula: Ba24 Te40 Br8 O100
  • Reduced Formula: Ba6Te10Br2O25
  • Formula Anonymous: A2B6C10D25
  • Spacegroup Number: 41
  • Spacegroup Symbol: Aea2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -1042.39589355
  • Final energy per atom: -6.060441241569768
  • 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.