Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-754249

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-754249
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 19
  • Number of elements: 5
  • Element list: ['Li', 'Zr', 'Nb', 'Te', 'O']
  • Chemical System: Li-Nb-O-Te-Zr
  • Density: 4.941755946300098
  • Atomic Density: 0.08670434111703935
  • Unit Cell Volume: 219.13550988586053
  • Molar Volume: 6.945604663405387
  • Full Formula: Li3 Zr1 Nb1 Te2 O12
  • Reduced Formula: Li3ZrNb(TeO6)2
  • Formula Anonymous: ABC2D3E12
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -134.85137577
  • Final energy per atom: -7.09744083
  • 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.