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  1. Third-Parties
  2. MatprojStructure
  3. mp-12774

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-12774
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 4
  • Number of elements: 2
  • Element list: ['Th', 'Ir']
  • Chemical System: Ir-Th
  • Density: 14.861830236980015
  • Atomic Density: 0.04219161636834554
  • Unit Cell Volume: 94.8055643348383
  • Molar Volume: 14.273311331390799
  • Full Formula: Th2 Ir2
  • Reduced Formula: ThIr
  • Formula Anonymous: AB
  • Spacegroup Number: 63
  • Spacegroup Symbol: Cmcm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -36.60810337
  • Final energy per atom: -9.1520258425
  • 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.