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  1. Third-Parties
  2. MatprojStructure
  3. mp-631586

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-631586
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 4
  • Number of elements: 3
  • Element list: ['B', 'Ir', 'Cl']
  • Chemical System: B-Cl-Ir
  • Density: 8.939078500536343
  • Atomic Density: 0.08637644050113588
  • Unit Cell Volume: 46.30892378515411
  • Molar Volume: 6.971971436957752
  • Full Formula: B2 Ir1 Cl1
  • Reduced Formula: B2IrCl
  • Formula Anonymous: ABC2
  • Spacegroup Number: 225
  • Spacegroup Symbol: Fm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -16.97546807
  • Final energy per atom: -4.2438670175
  • 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.