Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1522797

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-1522797
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 10
  • Number of elements: 5
  • Element list: ['Ba', 'Ti', 'Nb', 'Ga', 'O']
  • Chemical System: Ba-Ga-Nb-O-Ti
  • Density: 5.577400590097919
  • Atomic Density: 0.07567912236828199
  • Unit Cell Volume: 132.13683889377552
  • Molar Volume: 7.957466433997589
  • Full Formula: Ba1 Ti1 Nb1 Ga1 O6
  • Reduced Formula: BaTiNbGaO6
  • Formula Anonymous: ABCDE6
  • Spacegroup Number: 216
  • Spacegroup Symbol: F-43m
  • Crystal System: cubic
  • Pointgroup: -43m

Thermodynamics:

  • Final energy: -81.66716065
  • Final energy per atom: -8.166716065
  • 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.