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  1. Third-Parties
  2. MatprojStructure
  3. mp-1246466

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-1246466
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 3
  • Element list: ['Ba', 'Nb', 'N']
  • Chemical System: Ba-N-Nb
  • Density: 5.797707519369612
  • Atomic Density: 0.048060816106972805
  • Unit Cell Volume: 749.0509507760318
  • Molar Volume: 12.530250727736373
  • Full Formula: Ba12 Nb8 N16
  • Reduced Formula: Ba3(NbN2)2
  • Formula Anonymous: A2B3C4
  • Spacegroup Number: 52
  • Spacegroup Symbol: Pnna
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -269.31852967000003
  • Final energy per atom: -7.481070268611112
  • 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.