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  1. Third-Parties
  2. MatprojStructure
  3. mp-505517

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-505517
  • 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: 11
  • Number of elements: 3
  • Element list: ['Ba', 'Nb', 'O']
  • Chemical System: Ba-Nb-O
  • Density: 6.721872032921708
  • Atomic Density: 0.07360632286713732
  • Unit Cell Volume: 149.44368325334617
  • Molar Volume: 8.181553602222776
  • Full Formula: Ba1 Nb4 O6
  • Reduced Formula: BaNb4O6
  • Formula Anonymous: AB4C6
  • Spacegroup Number: 123
  • Spacegroup Symbol: P4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -102.0219888
  • Final energy per atom: -9.274726254545454
  • 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.