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  1. Third-Parties
  2. MatprojStructure
  3. mp-1197875

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-1197875
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 72
  • Number of elements: 6
  • Element list: ['Ba', 'Na', 'Al', 'B', 'Br', 'O']
  • Chemical System: Al-B-Ba-Br-Na-O
  • Density: 3.880072369660363
  • Atomic Density: 0.06781315487589784
  • Unit Cell Volume: 1061.7408986761395
  • Molar Volume: 8.880490475661958
  • Full Formula: Ba8 Na2 Al4 B16 Br6 O36
  • Reduced Formula: Ba4NaAl2B8(BrO6)3
  • Formula Anonymous: AB2C3D4E8F18
  • Spacegroup Number: 102
  • Spacegroup Symbol: P4_2nm
  • Crystal System: tetragonal
  • Pointgroup: 4mm

Thermodynamics:

  • Final energy: -546.1661403300001
  • Final energy per atom: -7.585640837916667
  • 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.