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  1. Third-Parties
  2. MatprojStructure
  3. mp-989647

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-989647
  • 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: 20
  • Number of elements: 3
  • Element list: ['Y', 'Re', 'N']
  • Chemical System: N-Re-Y
  • Density: 8.96384901286312
  • Atomic Density: 0.08510872258070887
  • Unit Cell Volume: 234.99353995160646
  • Molar Volume: 7.075820876396289
  • Full Formula: Y4 Re4 N12
  • Reduced Formula: YReN3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -193.44240651
  • Final energy per atom: -9.6721203255
  • 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.