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  1. Third-Parties
  2. MatprojStructure
  3. mp-776427

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-776427
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 2
  • Element list: ['Zr', 'O']
  • Chemical System: O-Zr
  • Density: 4.901668014612719
  • Atomic Density: 0.07186624898879551
  • Unit Cell Volume: 333.95370341009146
  • Molar Volume: 8.37965087191193
  • Full Formula: Zr8 O16
  • Reduced Formula: ZrO2
  • Formula Anonymous: AB2
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -238.10379829
  • Final energy per atom: -9.920991595416666
  • 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.