Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-31238

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-31238
  • 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: 33
  • Number of elements: 3
  • Element list: ['Ba', 'Sb', 'O']
  • Chemical System: Ba-O-Sb
  • Density: 5.315570877263285
  • Atomic Density: 0.04685608713891545
  • Unit Cell Volume: 704.284160607864
  • Molar Volume: 12.85241924308789
  • Full Formula: Ba9 Sb6 O18
  • Reduced Formula: Ba3(SbO3)2
  • Formula Anonymous: A2B3C6
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -216.01507724
  • Final energy per atom: -6.545911431515152
  • 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.