Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1214485

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-1214485
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 15
  • Number of elements: 4
  • Element list: ['Ba', 'Ta', 'Co', 'O']
  • Chemical System: Ba-Co-O-Ta
  • Density: 7.644597867786138
  • Atomic Density: 0.07069507025790847
  • Unit Cell Volume: 212.1788682757832
  • Molar Volume: 8.518473407028434
  • Full Formula: Ba3 Ta2 Co1 O9
  • Reduced Formula: Ba3Ta2CoO9
  • Formula Anonymous: AB2C3D9
  • Spacegroup Number: 164
  • Spacegroup Symbol: P-3m1
  • Crystal System: trigonal
  • Pointgroup: -3m1

Thermodynamics:

  • Final energy: -128.61752933
  • Final energy per atom: -8.574501955333334
  • 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.