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  1. Third-Parties
  2. MatprojStructure
  3. mp-30748

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-30748
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 16
  • Number of elements: 2
  • Element list: ['Zr', 'Ir']
  • Chemical System: Ir-Zr
  • Density: 9.215502251206859
  • Atomic Density: 0.04764830399519472
  • Unit Cell Volume: 335.7936937611375
  • Molar Volume: 12.638730563436898
  • Full Formula: Zr12 Ir4
  • Reduced Formula: Zr3Ir
  • Formula Anonymous: AB3
  • Spacegroup Number: 121
  • Spacegroup Symbol: I-42m
  • Crystal System: tetragonal
  • Pointgroup: -42m

Thermodynamics:

  • Final energy: -146.31994231
  • Final energy per atom: -9.144996394375
  • 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.