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  1. Third-Parties
  2. MatprojStructure
  3. mp-768416

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-768416
  • 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: 56
  • Number of elements: 3
  • Element list: ['Ba', 'Y', 'Br']
  • Chemical System: Ba-Br-Y
  • Density: 3.6555922289576337
  • Atomic Density: 0.024626565712144863
  • Unit Cell Volume: 2273.967091253125
  • Molar Volume: 24.453839119882293
  • Full Formula: Ba8 Y8 Br40
  • Reduced Formula: BaYBr5
  • Formula Anonymous: ABC5
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -263.8412669
  • Final energy per atom: -4.711451194642857
  • 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.