Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1198740

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-1198740
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 96
  • Number of elements: 4
  • Element list: ['Li', 'Nd', 'Zr', 'O']
  • Chemical System: Li-Nd-O-Zr
  • Density: 5.290959534585744
  • Atomic Density: 0.08936094400165256
  • Unit Cell Volume: 1074.2948283785438
  • Molar Volume: 6.739119452328785
  • Full Formula: Li28 Nd12 Zr8 O48
  • Reduced Formula: Li7Nd3Zr2O12
  • Formula Anonymous: A2B3C7D12
  • Spacegroup Number: 142
  • Spacegroup Symbol: I4_1/acd
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -714.19638712
  • Final energy per atom: -7.4395456991666675
  • 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.