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  1. Third-Parties
  2. MatprojStructure
  3. mp-19796

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-19796
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 16
  • Number of elements: 3
  • Element list: ['Ba', 'Nb', 'O']
  • Chemical System: Ba-Nb-O
  • Density: 6.608889062146433
  • Atomic Density: 0.07210242565495796
  • Unit Cell Volume: 221.90654273639953
  • Molar Volume: 8.35220272452221
  • Full Formula: Ba2 Nb5 O9
  • Reduced Formula: Ba2Nb5O9
  • Formula Anonymous: A2B5C9
  • Spacegroup Number: 123
  • Spacegroup Symbol: P4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -144.89326655
  • Final energy per atom: -9.055829159375
  • 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.