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  1. Third-Parties
  2. MatprojStructure
  3. mp-774258

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-774258
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 4
  • Element list: ['Ti', 'Nb', 'P', 'O']
  • Chemical System: Nb-O-P-Ti
  • Density: 3.27634140785957
  • Atomic Density: 0.07874129079789109
  • Unit Cell Volume: 457.19341955420646
  • Molar Volume: 7.648008686392132
  • Full Formula: Ti5 Nb1 P6 O24
  • Reduced Formula: Ti5Nb(PO4)6
  • Formula Anonymous: AB5C6D24
  • Spacegroup Number: 146
  • Spacegroup Symbol: R3H
  • Crystal System: trigonal
  • Pointgroup: 3

Thermodynamics:

  • Final energy: -304.88503608
  • Final energy per atom: -8.46902878
  • 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.