Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1077297

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-1077297
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 6
  • Number of elements: 2
  • Element list: ['Zr', 'Ir']
  • Chemical System: Ir-Zr
  • Density: 10.058132932088222
  • Atomic Density: 0.048500520988690426
  • Unit Cell Volume: 123.71001130893228
  • Molar Volume: 12.4166516920597
  • Full Formula: Zr4 Ir2
  • Reduced Formula: Zr2Ir
  • Formula Anonymous: AB2
  • Spacegroup Number: 140
  • Spacegroup Symbol: I4/mcm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -55.87750611
  • Final energy per atom: -9.312917685
  • 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.