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  1. Third-Parties
  2. MatprojStructure
  3. mp-558168

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-558168
  • 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: 60
  • Number of elements: 3
  • Element list: ['Ba', 'Au', 'F']
  • Chemical System: Au-Ba-F
  • Density: 4.219377533176432
  • Atomic Density: 0.05020083127026365
  • Unit Cell Volume: 1195.1993319987284
  • Molar Volume: 11.996097689257192
  • Full Formula: Ba4 Au8 F48
  • Reduced Formula: Ba(AuF6)2
  • Formula Anonymous: AB2C12
  • Spacegroup Number: 221
  • Spacegroup Symbol: Pm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -232.97791645
  • Final energy per atom: -3.8829652741666667
  • 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.