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  1. Third-Parties
  2. MatprojStructure
  3. mp-557072

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-557072
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 46
  • Number of elements: 4
  • Element list: ['Ba', 'Ti', 'Nb', 'O']
  • Chemical System: Ba-Nb-O-Ti
  • Density: 5.344196750680942
  • Atomic Density: 0.0690849396614379
  • Unit Cell Volume: 665.84700262359
  • Molar Volume: 8.717009509615973
  • Full Formula: Ba6 Ti2 Nb8 O30
  • Reduced Formula: Ba3TiNb4O15
  • Formula Anonymous: AB3C4D15
  • Spacegroup Number: 100
  • Spacegroup Symbol: P4bm
  • Crystal System: tetragonal
  • Pointgroup: 4mm

Thermodynamics:

  • Final energy: -406.76293547000006
  • Final energy per atom: -8.842672510217392
  • 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.