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  1. Third-Parties
  2. MatprojStructure
  3. mp-1194442

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-1194442
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 30
  • Number of elements: 4
  • Element list: ['Ba', 'Ru', 'Xe', 'F']
  • Chemical System: Ba-F-Ru-Xe
  • Density: 3.8868181858393376
  • Atomic Density: 0.04966479533642218
  • Unit Cell Volume: 604.0496048918417
  • Molar Volume: 12.125572488936852
  • Full Formula: Ba1 Ru2 Xe5 F22
  • Reduced Formula: BaRu2Xe5F22
  • Formula Anonymous: AB2C5D22
  • Spacegroup Number: 69
  • Spacegroup Symbol: Fmmm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -113.03936729
  • Final energy per atom: -3.7679789096666667
  • 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.