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  1. Third-Parties
  2. MatprojStructure
  3. mp-8863

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-8863
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 3
  • Element list: ['Ba', 'Mo', 'N']
  • Chemical System: Ba-Mo-N
  • Density: 5.241897967913814
  • Atomic Density: 0.04478066576125519
  • Unit Cell Volume: 1429.1882202290442
  • Molar Volume: 13.448082241801849
  • Full Formula: Ba24 Mo8 N32
  • Reduced Formula: Ba3MoN4
  • Formula Anonymous: AB3C4
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -465.04434564
  • Final energy per atom: -7.266317900625
  • 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.