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  1. Third-Parties
  2. MatprojStructure
  3. mp-720741

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-720741
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 54
  • Number of elements: 4
  • Element list: ['Ti', 'H', 'O', 'F']
  • Chemical System: F-H-O-Ti
  • Density: 1.44209011040916
  • Atomic Density: 0.08621723314337851
  • Unit Cell Volume: 626.3249008489807
  • Molar Volume: 6.984845767417788
  • Full Formula: Ti2 H28 O12 F12
  • Reduced Formula: TiH14(OF)6
  • Formula Anonymous: AB6C6D14
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -247.37443563
  • Final energy per atom: -4.581008067222222
  • 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.