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  1. Third-Parties
  2. MatprojStructure
  3. mp-1224564

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-1224564
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 5
  • Element list: ['K', 'Ba', 'Ti', 'S', 'O']
  • Chemical System: Ba-K-O-S-Ti
  • Density: 2.783956183640957
  • Atomic Density: 0.043327626688733606
  • Unit Cell Volume: 1477.1176011965083
  • Molar Volume: 13.899078302310809
  • Full Formula: K8 Ba2 Ti12 S40 O2
  • Reduced Formula: K4BaTi6S20O
  • Formula Anonymous: ABC4D6E20
  • Spacegroup Number: 182
  • Spacegroup Symbol: P6_322
  • Crystal System: hexagonal
  • Pointgroup: 622

Thermodynamics:

  • Final energy: -383.27160977000005
  • Final energy per atom: -5.988618902656251
  • 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.