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  1. Third-Parties
  2. MatprojStructure
  3. mp-29850

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-29850
  • 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: 20
  • Number of elements: 3
  • Element list: ['Na', 'Ti', 'Cl']
  • Chemical System: Cl-Na-Ti
  • Density: 2.2896202397475185
  • Atomic Density: 0.04183958469802137
  • Unit Cell Volume: 478.0162170430391
  • Molar Volume: 14.393404722979463
  • Full Formula: Na6 Ti2 Cl12
  • Reduced Formula: Na3TiCl6
  • Formula Anonymous: AB3C6
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -87.21853068
  • Final energy per atom: -4.360926534
  • 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.