Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-755225

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-755225
  • 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: 15
  • Number of elements: 3
  • Element list: ['Li', 'Zr', 'O']
  • Chemical System: Li-O-Zr
  • Density: 2.9099130980909576
  • Atomic Density: 0.10828437766506793
  • Unit Cell Volume: 138.5241373081182
  • Molar Volume: 5.561412356847036
  • Full Formula: Li8 Zr1 O6
  • Reduced Formula: Li8ZrO6
  • Formula Anonymous: AB6C8
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -90.44959055
  • Final energy per atom: -6.029972703333333
  • 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.