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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228505

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-1228505
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 4
  • Element list: ['Ba', 'Ta', 'O', 'F']
  • Chemical System: Ba-F-O-Ta
  • Density: 4.705888694978195
  • Atomic Density: 0.050871427393349884
  • Unit Cell Volume: 550.4072017381661
  • Molar Volume: 11.837963014946261
  • Full Formula: Ba6 Ta2 O2 F18
  • Reduced Formula: Ba3TaOF9
  • Formula Anonymous: ABC3D9
  • Spacegroup Number: 20
  • Spacegroup Symbol: C222_1
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -183.8367158
  • Final energy per atom: -6.565596992857143
  • 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.