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  1. Third-Parties
  2. MatprojStructure
  3. mp-42599

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-42599
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 44
  • Number of elements: 6
  • Element list: ['Na', 'Y', 'Ti', 'Nb', 'O', 'F']
  • Chemical System: F-Na-Nb-O-Ti-Y
  • Density: 4.377278013989206
  • Atomic Density: 0.07886727655786521
  • Unit Cell Volume: 557.899320483281
  • Molar Volume: 7.635791449678795
  • Full Formula: Na4 Y4 Ti4 Nb4 O24 F4
  • Reduced Formula: NaYTiNbO6F
  • Formula Anonymous: ABCDEF6
  • Spacegroup Number: 91
  • Spacegroup Symbol: P4_122
  • Crystal System: tetragonal
  • Pointgroup: 422

Thermodynamics:

  • Final energy: -377.93276428
  • Final energy per atom: -8.589381006363636
  • 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.