Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-5172

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-5172
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 29
  • Number of elements: 3
  • Element list: ['Zr', 'Ni', 'B']
  • Chemical System: B-Ni-Zr
  • Density: 8.263863835483466
  • Atomic Density: 0.09752296621882071
  • Unit Cell Volume: 297.36585262316765
  • Molar Volume: 6.1751000748763145
  • Full Formula: Zr2 Ni21 B6
  • Reduced Formula: Zr2(Ni7B2)3
  • Formula Anonymous: A2B6C21
  • Spacegroup Number: 225
  • Spacegroup Symbol: Fm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -189.35756504
  • Final energy per atom: -6.529571208275862
  • 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.