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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228715

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-1228715
  • 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: 62
  • Number of elements: 4
  • Element list: ['Ba', 'Nb', 'O', 'F']
  • Chemical System: Ba-F-Nb-O
  • Density: 4.5461806065853505
  • Atomic Density: 0.060912760868727676
  • Unit Cell Volume: 1017.8491192283243
  • Molar Volume: 9.886501078120954
  • Full Formula: Ba10 Nb6 O6 F40
  • Reduced Formula: Ba5Nb3O3F20
  • Formula Anonymous: A3B3C5D20
  • Spacegroup Number: 176
  • Spacegroup Symbol: P6_3/m
  • Crystal System: hexagonal
  • Pointgroup: 6/m

Thermodynamics:

  • Final energy: -414.34428287
  • Final energy per atom: -6.682972304354839
  • 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.