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  1. Third-Parties
  2. MatprojStructure
  3. mp-1029626

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-1029626
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 14
  • Number of elements: 3
  • Element list: ['Ba', 'Ir', 'N']
  • Chemical System: Ba-Ir-N
  • Density: 6.52832667265214
  • Atomic Density: 0.0425864758577513
  • Unit Cell Volume: 328.74286303387123
  • Molar Volume: 14.140969964538382
  • Full Formula: Ba6 Ir2 N6
  • Reduced Formula: Ba3IrN3
  • Formula Anonymous: AB3C3
  • Spacegroup Number: 176
  • Spacegroup Symbol: P6_3/m
  • Crystal System: hexagonal
  • Pointgroup: 6/m

Thermodynamics:

  • Final energy: -87.30013099
  • Final energy per atom: -6.235723642142857
  • 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.