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  1. Third-Parties
  2. MatprojStructure
  3. mp-697075

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-697075
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 3
  • Element list: ['Ti', 'Zn', 'N']
  • Chemical System: N-Ti-Zn
  • Density: 6.159360686415235
  • Atomic Density: 0.07338108992875714
  • Unit Cell Volume: 381.56969359795715
  • Molar Volume: 8.20666573070346
  • Full Formula: Ti12 Zn12 N4
  • Reduced Formula: Ti3Zn3N
  • Formula Anonymous: AB3C3
  • Spacegroup Number: 227
  • Spacegroup Symbol: Fd-3m1
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -164.68123261
  • Final energy per atom: -5.881472593214285
  • 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.