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  1. Third-Parties
  2. MatprojStructure
  3. mp-1100946

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-1100946
  • 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: 81
  • Number of elements: 3
  • Element list: ['Y', 'Zr', 'O']
  • Chemical System: O-Y-Zr
  • Density: 5.60284387785865
  • Atomic Density: 0.08066006634400742
  • Unit Cell Volume: 1004.2143984179581
  • Molar Volume: 7.466074642582302
  • Full Formula: Y6 Zr22 O53
  • Reduced Formula: Y6Zr22O53
  • Formula Anonymous: A6B22C53
  • Spacegroup Number: 160
  • Spacegroup Symbol: R3mH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -774.18282531
  • Final energy per atom: -9.557812658148148
  • 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.