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  1. Third-Parties
  2. MatprojStructure
  3. mp-559835

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-559835
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 72
  • Number of elements: 3
  • Element list: ['Ba', 'Ta', 'F']
  • Chemical System: Ba-F-Ta
  • Density: 5.795242591718863
  • Atomic Density: 0.06960406921034236
  • Unit Cell Volume: 1034.422280433306
  • Molar Volume: 8.651995247291058
  • Full Formula: Ba8 Ta8 F56
  • Reduced Formula: BaTaF7
  • Formula Anonymous: ABC7
  • Spacegroup Number: 205
  • Spacegroup Symbol: Pa-3
  • Crystal System: cubic
  • Pointgroup: m-3

Thermodynamics:

  • Final energy: -495.6213073
  • Final energy per atom: -6.8836292680555555
  • 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.