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  1. Third-Parties
  2. MatprojStructure
  3. mp-505199

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-505199
  • 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: 78
  • Number of elements: 3
  • Element list: ['Ti', 'P', 'O']
  • Chemical System: O-P-Ti
  • Density: 2.7642414307781604
  • Atomic Density: 0.07598998169953015
  • Unit Cell Volume: 1026.451095993385
  • Molar Volume: 7.9249140811903045
  • Full Formula: Ti6 P18 O54
  • Reduced Formula: Ti(PO3)3
  • Formula Anonymous: AB3C9
  • Spacegroup Number: 9
  • Spacegroup Symbol: C1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -627.83955464
  • Final energy per atom: -8.04922505948718
  • 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.