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  1. Third-Parties
  2. MatprojStructure
  3. mp-560308

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-560308
  • 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: 35
  • Number of elements: 4
  • Element list: ['Ba', 'Zr', 'P', 'O']
  • Chemical System: Ba-O-P-Zr
  • Density: 3.258130811098413
  • Atomic Density: 0.06405778947273857
  • Unit Cell Volume: 546.3816389557923
  • Molar Volume: 9.401106109917944
  • Full Formula: Ba1 Zr4 P6 O24
  • Reduced Formula: BaZr4(PO4)6
  • Formula Anonymous: AB4C6D24
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -301.45720331
  • Final energy per atom: -8.613062951714285
  • 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.