Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-645193

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-645193
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 3
  • Element list: ['Zr', 'Al', 'Ni']
  • Chemical System: Al-Ni-Zr
  • Density: 5.844585975296373
  • Atomic Density: 0.04837928309540573
  • Unit Cell Volume: 578.7601264116082
  • Molar Volume: 12.447767669736063
  • Full Formula: Zr16 Al4 Ni8
  • Reduced Formula: Zr4AlNi2
  • Formula Anonymous: AB2C4
  • Spacegroup Number: 227
  • Spacegroup Symbol: Fd-3m1
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -194.47526526
  • Final energy per atom: -6.945545187857142
  • 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.