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  1. Third-Parties
  2. MatprojStructure
  3. mp-696590

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-696590
  • 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: 17
  • Number of elements: 4
  • Element list: ['Ti', 'H', 'N', 'F']
  • Chemical System: F-H-N-Ti
  • Density: 1.977599053910314
  • Atomic Density: 0.10228617160094484
  • Unit Cell Volume: 166.20037424338372
  • Molar Volume: 5.887541459166678
  • Full Formula: Ti1 H8 N2 F6
  • Reduced Formula: TiH8(NF3)2
  • Formula Anonymous: AB2C6D8
  • Spacegroup Number: 164
  • Spacegroup Symbol: P-3m1
  • Crystal System: trigonal
  • Pointgroup: -3m1

Thermodynamics:

  • Final energy: -94.69755036
  • Final energy per atom: -5.570444138823529
  • 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.