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  1. Third-Parties
  2. MatprojStructure
  3. mp-773061

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-773061
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 4
  • Element list: ['Ba', 'Ti', 'Nb', 'O']
  • Chemical System: Ba-Nb-O-Ti
  • Density: 5.0485392962230025
  • Atomic Density: 0.07295364976666802
  • Unit Cell Volume: 877.2693375135444
  • Molar Volume: 8.254749117091425
  • Full Formula: Ba6 Ti7 Nb9 O42
  • Reduced Formula: Ba6Ti7Nb9O42
  • Formula Anonymous: A6B7C9D42
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -578.15403945
  • Final energy per atom: -9.03365686640625
  • 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.