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  1. Third-Parties
  2. MatprojStructure
  3. mp-976598

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-976598
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 4
  • Number of elements: 3
  • Element list: ['Li', 'Hf', 'Ir']
  • Chemical System: Hf-Ir-Li
  • Density: 13.177842913996233
  • Atomic Density: 0.05707851286456138
  • Unit Cell Volume: 70.07891059620616
  • Molar Volume: 10.550626597945225
  • Full Formula: Li1 Hf2 Ir1
  • Reduced Formula: LiHf2Ir
  • Formula Anonymous: ABC2
  • Spacegroup Number: 225
  • Spacegroup Symbol: Fm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -32.80264509
  • Final energy per atom: -8.2006612725
  • 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.