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  1. Third-Parties
  2. MatprojStructure
  3. mp-573567

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-573567
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 14
  • Number of elements: 3
  • Element list: ['Ti', 'N', 'Cl']
  • Chemical System: Cl-N-Ti
  • Density: 2.0534553266556435
  • Atomic Density: 0.04410960481780729
  • Unit Cell Volume: 317.3911908262693
  • Molar Volume: 13.652674479570102
  • Full Formula: Ti2 N6 Cl6
  • Reduced Formula: Ti(NCl)3
  • Formula Anonymous: AB3C3
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -92.64686207
  • Final energy per atom: -6.617633005
  • 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.