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  1. Third-Parties
  2. MatprojStructure
  3. mp-651836

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-651836
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 132
  • Number of elements: 3
  • Element list: ['Bi', 'Cl', 'O']
  • Chemical System: Bi-Cl-O
  • Density: 7.964827249718931
  • Atomic Density: 0.05346628157406448
  • Unit Cell Volume: 2468.845711986651
  • Molar Volume: 11.263436660837904
  • Full Formula: Bi48 Cl24 O60
  • Reduced Formula: Bi4Cl2O5
  • Formula Anonymous: A2B4C5
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -747.4403737700001
  • Final energy per atom: -5.662427074015152
  • 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.