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  1. Third-Parties
  2. MatprojStructure
  3. mp-756593

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-756593
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 13
  • Number of elements: 3
  • Element list: ['Ta', 'O', 'F']
  • Chemical System: F-O-Ta
  • Density: 6.024090900327038
  • Atomic Density: 0.06569957493678562
  • Unit Cell Volume: 197.8703821525216
  • Molar Volume: 9.16617918121136
  • Full Formula: Ta3 O5 F5
  • Reduced Formula: Ta3(OF)5
  • Formula Anonymous: A3B5C5
  • Spacegroup Number: 71
  • Spacegroup Symbol: Immm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -113.71434008
  • Final energy per atom: -8.747256929230769
  • 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.