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  1. Third-Parties
  2. MatprojStructure
  3. mp-686417

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-686417
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 180
  • Number of elements: 3
  • Element list: ['Zr', 'Sc', 'O']
  • Chemical System: O-Sc-Zr
  • Density: 5.462692792818079
  • Atomic Density: 0.08473054355510679
  • Unit Cell Volume: 2124.381509283393
  • Molar Volume: 7.107402487136578
  • Full Formula: Zr50 Sc12 O118
  • Reduced Formula: Zr25Sc6O59
  • Formula Anonymous: A6B25C59
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -1769.75634156
  • Final energy per atom: -9.831979675333333
  • 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.