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  1. Third-Parties
  2. MatprojStructure
  3. mp-556855

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-556855
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 4
  • Element list: ['Ba', 'Bi', 'Cl', 'O']
  • Chemical System: Ba-Bi-Cl-O
  • Density: 4.727187408340458
  • Atomic Density: 0.036717535193614204
  • Unit Cell Volume: 1089.397743859361
  • Molar Volume: 16.401266392868745
  • Full Formula: Ba12 Bi4 Cl12 O12
  • Reduced Formula: Ba3Bi(ClO)3
  • Formula Anonymous: AB3C3D3
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -229.03070603
  • Final energy per atom: -5.72576765075
  • 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.