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  1. Third-Parties
  2. MatprojStructure
  3. mp-544

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-544
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 8
  • Number of elements: 2
  • Element list: ['Ti', 'Ir']
  • Chemical System: Ir-Ti
  • Density: 8.833384056802805
  • Atomic Density: 0.0633627526762588
  • Unit Cell Volume: 126.25714101902484
  • Molar Volume: 9.504228439646718
  • Full Formula: Ti6 Ir2
  • Reduced Formula: Ti3Ir
  • Formula Anonymous: AB3
  • Spacegroup Number: 223
  • Spacegroup Symbol: Pm-3n
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -69.66008582
  • Final energy per atom: -8.7075107275
  • 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.