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  1. Third-Parties
  2. MatprojStructure
  3. mp-554249

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-554249
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 68
  • Number of elements: 4
  • Element list: ['Bi', 'Cl', 'O', 'F']
  • Chemical System: Bi-Cl-F-O
  • Density: 7.957507519910277
  • Atomic Density: 0.05462992669002545
  • Unit Cell Volume: 1244.7389941750685
  • Molar Volume: 11.023519753504532
  • Full Formula: Bi24 Cl12 O28 F4
  • Reduced Formula: Bi6Cl3O7F
  • Formula Anonymous: AB3C6D7
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -383.56042003
  • Final energy per atom: -5.640594412205882
  • 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.