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  1. Third-Parties
  2. MatprojStructure
  3. mp-996940

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-996940
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 10
  • Number of elements: 3
  • Element list: ['Ti', 'Re', 'N']
  • Chemical System: N-Re-Ti
  • Density: 8.586445954775316
  • Atomic Density: 0.09364341031854537
  • Unit Cell Volume: 106.7880800793473
  • Molar Volume: 6.430928497279814
  • Full Formula: Ti2 Re2 N6
  • Reduced Formula: TiReN3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 161
  • Spacegroup Symbol: R3cH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -98.01000126
  • Final energy per atom: -9.801000126
  • 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.