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  1. Third-Parties
  2. MatprojStructure
  3. mp-1245968

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-1245968
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 3
  • Element list: ['Ba', 'Ru', 'N']
  • Chemical System: Ba-N-Ru
  • Density: 6.4415975778543455
  • Atomic Density: 0.054342965713845726
  • Unit Cell Volume: 404.83620485207985
  • Molar Volume: 11.081730047106454
  • Full Formula: Ba6 Ru6 N10
  • Reduced Formula: Ba3Ru3N5
  • Formula Anonymous: A3B3C5
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -159.07650170000002
  • Final energy per atom: -7.230750077272728
  • 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.