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  1. Third-Parties
  2. MatprojStructure
  3. mp-860957

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-860957
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 3
  • Element list: ['Zr', 'Ti', 'O']
  • Chemical System: O-Ti-Zr
  • Density: 4.719458532579457
  • Atomic Density: 0.0870649152682452
  • Unit Cell Volume: 413.4845808909909
  • Molar Volume: 6.916839856153204
  • Full Formula: Zr5 Ti7 O24
  • Reduced Formula: Zr5Ti7O24
  • Formula Anonymous: A5B7C24
  • Spacegroup Number: 3
  • Spacegroup Symbol: P121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -346.06382271
  • Final energy per atom: -9.612883964166667
  • 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.