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  1. Third-Parties
  2. MatprojStructure
  3. mp-530787

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-530787
  • 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: 81
  • Number of elements: 3
  • Element list: ['Y', 'Zr', 'O']
  • Chemical System: O-Y-Zr
  • Density: 5.584928535889376
  • Atomic Density: 0.08040215220195399
  • Unit Cell Volume: 1007.4357188417587
  • Molar Volume: 7.4900243277985865
  • Full Formula: Y6 Zr22 O53
  • Reduced Formula: Y6Zr22O53
  • Formula Anonymous: A6B22C53
  • Spacegroup Number: 25
  • Spacegroup Symbol: Pmm2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -792.1618554700001
  • Final energy per atom: -9.779775993456791
  • 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.