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  1. Third-Parties
  2. MatprojStructure
  3. mp-776466

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-776466
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 21
  • Number of elements: 4
  • Element list: ['Ba', 'Ti', 'N', 'O']
  • Chemical System: Ba-N-O-Ti
  • Density: 4.556197350202944
  • Atomic Density: 0.07523531596489687
  • Unit Cell Volume: 279.12423481810237
  • Molar Volume: 8.004406817151931
  • Full Formula: Ba2 Ti6 N2 O11
  • Reduced Formula: Ba2Ti6N2O11
  • Formula Anonymous: A2B2C6D11
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -189.19873334
  • Final energy per atom: -9.009463492380952
  • 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.