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  1. Third-Parties
  2. MatprojStructure
  3. mp-559314

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-559314
  • 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: 144
  • Number of elements: 5
  • Element list: ['Na', 'Ti', 'P', 'O', 'F']
  • Chemical System: F-Na-O-P-Ti
  • Density: 2.8167451899612064
  • Atomic Density: 0.07874301216837658
  • Unit Cell Volume: 1828.7337001038782
  • Molar Volume: 7.647841496236931
  • Full Formula: Na40 Ti8 P16 O72 F8
  • Reduced Formula: Na5TiP2O9F
  • Formula Anonymous: ABC2D5E9
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -980.10132831
  • Final energy per atom: -6.806259224375
  • 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.