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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228580

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-1228580
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 19
  • Number of elements: 3
  • Element list: ['Ba', 'As', 'O']
  • Chemical System: As-Ba-O
  • Density: 4.260759141966279
  • Atomic Density: 0.05415811943858303
  • Unit Cell Volume: 350.82458912825774
  • Molar Volume: 11.11955293578702
  • Full Formula: Ba2 As6 O11
  • Reduced Formula: Ba2As6O11
  • Formula Anonymous: A2B6C11
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -125.4678137
  • Final energy per atom: -6.603569142105263
  • 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.