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  1. Third-Parties
  2. MatprojStructure
  3. mp-18090

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-18090
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 32
  • Number of elements: 4
  • Element list: ['Ba', 'Ta', 'As', 'O']
  • Chemical System: As-Ba-O-Ta
  • Density: 5.276850492796312
  • Atomic Density: 0.03049365500126405
  • Unit Cell Volume: 1049.3986371484004
  • Molar Volume: 19.74883220706198
  • Full Formula: Ba12 Ta4 As12 O4
  • Reduced Formula: Ba3TaAs3O
  • Formula Anonymous: ABC3D3
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -195.55528321
  • Final energy per atom: -6.1111026003125
  • 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.