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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227704

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-1227704
  • 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: 21
  • Number of elements: 4
  • Element list: ['Ca', 'Nb', 'O', 'F']
  • Chemical System: Ca-F-Nb-O
  • Density: 4.03680394673846
  • Atomic Density: 0.07072312133504804
  • Unit Cell Volume: 296.9325957845287
  • Molar Volume: 8.515094704983879
  • Full Formula: Ca3 Nb4 O12 F2
  • Reduced Formula: Ca3Nb4(O6F)2
  • Formula Anonymous: A2B3C4D12
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -179.78735295999996
  • Final energy per atom: -8.56130252190476
  • 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.