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  1. Third-Parties
  2. MatprojStructure
  3. mp-759031

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-759031
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 98
  • Number of elements: 3
  • Element list: ['Bi', 'O', 'F']
  • Chemical System: Bi-F-O
  • Density: 9.54698123254296
  • Atomic Density: 0.06317081804628918
  • Unit Cell Volume: 1551.3492310355916
  • Molar Volume: 9.533105548177646
  • Full Formula: Bi38 O54 F6
  • Reduced Formula: Bi19(O9F)3
  • Formula Anonymous: A3B19C27
  • Spacegroup Number: 173
  • Spacegroup Symbol: P6_3
  • Crystal System: hexagonal
  • Pointgroup: 6

Thermodynamics:

  • Final energy: -593.78682225
  • Final energy per atom: -6.059049206632653
  • 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.