Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1358157

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-1358157
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 34
  • Number of elements: 4
  • Element list: ['Ba', 'Al', 'Sb', 'O']
  • Chemical System: Al-Ba-O-Sb
  • Density: 3.967161863487609
  • Atomic Density: 0.05120143161082931
  • Unit Cell Volume: 664.0439325686523
  • Molar Volume: 11.76166480221286
  • Full Formula: Ba3 Al4 Sb6 O21
  • Reduced Formula: Ba3Al4(Sb2O7)3
  • Formula Anonymous: A3B4C6D21
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -228.82008462
  • Final energy per atom: -6.730002488823529
  • 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.