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  1. Third-Parties
  2. MatprojStructure
  3. mp-2591

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-2591
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 16
  • Number of elements: 2
  • Element list: ['Ti', 'O']
  • Chemical System: O-Ti
  • Density: 4.839896564388118
  • Atomic Density: 0.07304878530293926
  • Unit Cell Volume: 219.03170509470755
  • Molar Volume: 8.243998493644613
  • Full Formula: Ti12 O4
  • Reduced Formula: Ti3O
  • Formula Anonymous: AB3
  • Spacegroup Number: 163
  • Spacegroup Symbol: P-31c
  • Crystal System: trigonal
  • Pointgroup: -31m

Thermodynamics:

  • Final energy: -139.65637162
  • Final energy per atom: -8.72852322625
  • 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.