Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-773058

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-773058
  • 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: 64
  • Number of elements: 4
  • Element list: ['Ba', 'Ti', 'Sb', 'O']
  • Chemical System: Ba-O-Sb-Ti
  • Density: 5.5366140598430444
  • Atomic Density: 0.07290801687182509
  • Unit Cell Volume: 877.818417589307
  • Molar Volume: 8.259915738192603
  • Full Formula: Ba6 Ti7 Sb9 O42
  • Reduced Formula: Ba6Ti7(Sb3O14)3
  • Formula Anonymous: A6B7C9D42
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -488.39237879
  • Final energy per atom: -7.63113091859375
  • 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.