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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227974

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-1227974
  • 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: 7
  • Number of elements: 4
  • Element list: ['Ba', 'Bi', 'Br', 'O']
  • Chemical System: Ba-Bi-Br-O
  • Density: 4.762478538923237
  • Atomic Density: 0.026872395137711242
  • Unit Cell Volume: 260.4903643358751
  • Molar Volume: 22.4101377236332
  • Full Formula: Ba1 Bi2 Br2 O2
  • Reduced Formula: BaBi2(BrO)2
  • Formula Anonymous: AB2C2D2
  • Spacegroup Number: 107
  • Spacegroup Symbol: I4mm
  • Crystal System: tetragonal
  • Pointgroup: 4mm

Thermodynamics:

  • Final energy: -32.856360550000005
  • Final energy per atom: -4.6937657928571435
  • 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.