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  1. Third-Parties
  2. MatprojStructure
  3. mp-37473

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-37473
  • 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: 8
  • Number of elements: 3
  • Element list: ['Ti', 'O', 'F']
  • Chemical System: F-O-Ti
  • Density: 2.9606244965974184
  • Atomic Density: 0.07001270858159525
  • Unit Cell Volume: 114.26496934733672
  • Molar Volume: 8.60149661683434
  • Full Formula: Ti2 O2 F4
  • Reduced Formula: TiOF2
  • Formula Anonymous: ABC2
  • Spacegroup Number: 131
  • Spacegroup Symbol: P4_2/mmc
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -61.64792675
  • Final energy per atom: -7.70599084375
  • 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.