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  1. Third-Parties
  2. MatprojStructure
  3. mp-557289

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-557289
  • 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: 56
  • Number of elements: 4
  • Element list: ['Ti', 'P', 'Cl', 'O']
  • Chemical System: Cl-O-P-Ti
  • Density: 1.9211245149158547
  • Atomic Density: 0.036691544381865546
  • Unit Cell Volume: 1526.237201061438
  • Molar Volume: 16.41288438917929
  • Full Formula: Ti4 P8 Cl32 O12
  • Reduced Formula: TiP2Cl8O3
  • Formula Anonymous: AB2C3D8
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -302.08770268
  • Final energy per atom: -5.394423262142857
  • 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.