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  1. Third-Parties
  2. MatprojStructure
  3. mp-769391

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-769391
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 3
  • Element list: ['Ba', 'Zr', 'O']
  • Chemical System: Ba-O-Zr
  • Density: 5.823160750979019
  • Atomic Density: 0.05237365333758187
  • Unit Cell Volume: 420.05853321317596
  • Molar Volume: 11.498416429313094
  • Full Formula: Ba8 Zr2 O12
  • Reduced Formula: Ba4ZrO6
  • Formula Anonymous: AB4C6
  • Spacegroup Number: 167
  • Spacegroup Symbol: R-3cH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -161.25110817
  • Final energy per atom: -7.329595825909092
  • 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.