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  1. Third-Parties
  2. MatprojStructure
  3. mp-556936

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-556936
  • 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: 66
  • Number of elements: 4
  • Element list: ['Cs', 'Ba', 'B', 'O']
  • Chemical System: B-Ba-Cs-O
  • Density: 3.717742854247918
  • Atomic Density: 0.06177578252516121
  • Unit Cell Volume: 1068.379829476353
  • Molar Volume: 9.748384421593023
  • Full Formula: Cs6 Ba6 B18 O36
  • Reduced Formula: CsBa(BO2)3
  • Formula Anonymous: ABC3D6
  • Spacegroup Number: 150
  • Spacegroup Symbol: P321
  • Crystal System: trigonal
  • Pointgroup: 321

Thermodynamics:

  • Final energy: -507.62917406
  • Final energy per atom: -7.691351122121213
  • 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.