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  1. Third-Parties
  2. MatprojStructure
  3. mp-555781

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-555781
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 54
  • Number of elements: 4
  • Element list: ['Ba', 'Ti', 'S', 'O']
  • Chemical System: Ba-O-S-Ti
  • Density: 4.029203227292145
  • Atomic Density: 0.04198882212621412
  • Unit Cell Volume: 1286.0565566159848
  • Molar Volume: 14.342247424559945
  • Full Formula: Ba12 Ti10 S30 O2
  • Reduced Formula: Ba6Ti5S15O
  • Formula Anonymous: AB5C6D15
  • Spacegroup Number: 20
  • Spacegroup Symbol: C222_1
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -349.5875951
  • Final energy per atom: -6.473844353703703
  • 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.