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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228528

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-1228528
  • 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: 30
  • Number of elements: 5
  • Element list: ['Ba', 'Nb', 'P', 'O', 'F']
  • Chemical System: Ba-F-Nb-O-P
  • Density: 4.098636053427155
  • Atomic Density: 0.062487406212394174
  • Unit Cell Volume: 480.096739781937
  • Molar Volume: 9.637367151279722
  • Full Formula: Ba4 Nb2 P4 O18 F2
  • Reduced Formula: Ba2NbP2O9F
  • Formula Anonymous: ABC2D2E9
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -239.45355069
  • Final energy per atom: -7.981785023
  • 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.