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  1. Third-Parties
  2. MatprojStructure
  3. mp-554801

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-554801
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 84
  • Number of elements: 4
  • Element list: ['Ca', 'Nb', 'O', 'F']
  • Chemical System: Ca-F-Nb-O
  • Density: 4.03828260393339
  • Atomic Density: 0.07074902679233301
  • Unit Cell Volume: 1187.2954838878854
  • Molar Volume: 8.511976818672808
  • Full Formula: Ca12 Nb16 O48 F8
  • Reduced Formula: Ca3Nb4(O6F)2
  • Formula Anonymous: A2B3C4D12
  • Spacegroup Number: 212
  • Spacegroup Symbol: P4_332
  • Crystal System: cubic
  • Pointgroup: 432

Thermodynamics:

  • Final energy: -720.6204286099999
  • Final energy per atom: -8.578814626309523
  • 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.