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  1. Third-Parties
  2. MatprojStructure
  3. mp-776025

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-776025
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 5
  • Element list: ['Ti', 'Nb', 'Cu', 'P', 'O']
  • Chemical System: Cu-Nb-O-P-Ti
  • Density: 3.3134454626732546
  • Atomic Density: 0.07695779472910873
  • Unit Cell Volume: 467.7888721567441
  • Molar Volume: 7.825251205804327
  • Full Formula: Ti3 Nb1 Cu2 P6 O24
  • Reduced Formula: Ti3NbCu2(PO4)6
  • Formula Anonymous: AB2C3D6E24
  • Spacegroup Number: 146
  • Spacegroup Symbol: R3H
  • Crystal System: trigonal
  • Pointgroup: 3

Thermodynamics:

  • Final energy: -292.0929762
  • Final energy per atom: -8.113693783333334
  • 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.