Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1220700

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-1220700
  • 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: 12
  • Number of elements: 3
  • Element list: ['Nb', 'Al', 'Ir']
  • Chemical System: Al-Ir-Nb
  • Density: 8.070389791605985
  • Atomic Density: 0.06353429632563001
  • Unit Cell Volume: 188.87436697963628
  • Molar Volume: 9.478566865893882
  • Full Formula: Nb4 Al6 Ir2
  • Reduced Formula: Nb2Al3Ir
  • Formula Anonymous: AB2C3
  • Spacegroup Number: 194
  • Spacegroup Symbol: P6_3/mmc
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -88.08919101
  • Final energy per atom: -7.3407659175
  • 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.