Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1215394

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-1215394
  • 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: 12
  • Number of elements: 3
  • Element list: ['Zr', 'Ti', 'Zn']
  • Chemical System: Ti-Zn-Zr
  • Density: 7.0525392071320985
  • Atomic Density: 0.060327884701471206
  • Unit Cell Volume: 198.9129912209131
  • Molar Volume: 9.982350267708192
  • Full Formula: Zr3 Ti1 Zn8
  • Reduced Formula: Zr3TiZn8
  • Formula Anonymous: AB3C8
  • Spacegroup Number: 160
  • Spacegroup Symbol: R3mH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -46.90178201
  • Final energy per atom: -3.9084818341666665
  • 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.