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  1. Third-Parties
  2. MatprojStructure
  3. mp-569756

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-569756
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 2
  • Element list: ['Ti', 'Cl']
  • Chemical System: Cl-Ti
  • Density: 2.4110664485959585
  • Atomic Density: 0.03765845328330085
  • Unit Cell Volume: 637.3071092285802
  • Molar Volume: 15.991471329680019
  • Full Formula: Ti6 Cl18
  • Reduced Formula: TiCl3
  • Formula Anonymous: AB3
  • Spacegroup Number: 151
  • Spacegroup Symbol: P3_112
  • Crystal System: trigonal
  • Pointgroup: 312

Thermodynamics:

  • Final energy: -129.72088952
  • Final energy per atom: -5.4050370633333324
  • 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.