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  1. Third-Parties
  2. MatprojStructure
  3. mp-16859

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-16859
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 3
  • Element list: ['Ba', 'Ga', 'N']
  • Chemical System: Ba-Ga-N
  • Density: 5.056402828250829
  • Atomic Density: 0.030794661596829555
  • Unit Cell Volume: 779.3558609025567
  • Molar Volume: 19.555794568692406
  • Full Formula: Ba12 Ga10 N2
  • Reduced Formula: Ba6Ga5N
  • Formula Anonymous: AB5C6
  • Spacegroup Number: 167
  • Spacegroup Symbol: R-3cH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -81.40280154
  • Final energy per atom: -3.3917833975
  • 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.