Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1192512

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-1192512
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 29
  • Number of elements: 3
  • Element list: ['Ta', 'Ni', 'B']
  • Chemical System: B-Ni-Ta
  • Density: 9.55830605521488
  • Atomic Density: 0.10060020320786303
  • Unit Cell Volume: 288.2697954404661
  • Molar Volume: 5.98621132758239
  • Full Formula: Ta2 Ni21 B6
  • Reduced Formula: Ta2(Ni7B2)3
  • Formula Anonymous: A2B6C21
  • Spacegroup Number: 225
  • Spacegroup Symbol: Fm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -194.74892299
  • Final energy per atom: -6.715480103103449
  • 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.