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  1. Third-Parties
  2. MatprojStructure
  3. mp-560874

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-560874
  • 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: 13
  • Number of elements: 5
  • Element list: ['Ba', 'Pb', 'C', 'O', 'F']
  • Chemical System: Ba-C-F-O-Pb
  • Density: 6.161489104803179
  • Atomic Density: 0.06796411632928069
  • Unit Cell Volume: 191.27740787529765
  • Molar Volume: 8.860765187945962
  • Full Formula: Ba1 Pb2 C2 O6 F2
  • Reduced Formula: BaPb2C2(O3F)2
  • Formula Anonymous: AB2C2D2E6
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -91.84510782
  • Final energy per atom: -7.065008293846153
  • 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.