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  1. Third-Parties
  2. MatprojStructure
  3. mp-42897

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-42897
  • 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', 'Pr', 'Ti', 'Nb', 'O', 'F']
  • Chemical System: F-Na-Nb-O-Pr-Ti
  • Density: 4.856839923490317
  • Atomic Density: 0.07666444630163059
  • Unit Cell Volume: 573.9296652177628
  • Molar Volume: 7.85519370518419
  • Full Formula: Na4 Pr4 Ti4 Nb4 O24 F4
  • Reduced Formula: NaPrTiNbO6F
  • Formula Anonymous: ABCDEF6
  • Spacegroup Number: 91
  • Spacegroup Symbol: P4_122
  • Crystal System: tetragonal
  • Pointgroup: 422

Thermodynamics:

  • Final energy: -370.90433848
  • Final energy per atom: -8.429644056363635
  • 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.