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  1. Third-Parties
  2. MatprojStructure
  3. mp-1254289

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-1254289
  • 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: 7
  • Number of elements: 3
  • Element list: ['Ti', 'Al', 'F']
  • Chemical System: Al-F-Ti
  • Density: 3.178800539900384
  • Atomic Density: 0.07889887692407305
  • Unit Cell Volume: 88.72116147782847
  • Molar Volume: 7.6327331830024665
  • Full Formula: Ti1 Al1 F5
  • Reduced Formula: TiAlF5
  • Formula Anonymous: ABC5
  • Spacegroup Number: 71
  • Spacegroup Symbol: Immm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -45.52102045
  • Final energy per atom: -6.503002921428572
  • 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.