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  1. Third-Parties
  2. MatprojStructure
  3. mp-770648

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-770648
  • 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: 30
  • Number of elements: 3
  • Element list: ['Li', 'Zr', 'O']
  • Chemical System: Li-O-Zr
  • Density: 2.582018866405588
  • Atomic Density: 0.09608269960076102
  • Unit Cell Volume: 312.2310272781135
  • Molar Volume: 6.267663986360664
  • Full Formula: Li16 Zr2 O12
  • Reduced Formula: Li8ZrO6
  • Formula Anonymous: AB6C8
  • Spacegroup Number: 185
  • Spacegroup Symbol: P6_3cm
  • Crystal System: hexagonal
  • Pointgroup: 6mm

Thermodynamics:

  • Final energy: -179.2711341
  • Final energy per atom: -5.97570447
  • 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.