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  1. Third-Parties
  2. MatprojStructure
  3. mp-559534

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-559534
  • 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: 48
  • Number of elements: 6
  • Element list: ['Ba', 'Al', 'In', 'Ir', 'Cl', 'O']
  • Chemical System: Al-Ba-Cl-In-Ir-O
  • Density: 5.973794244102016
  • Atomic Density: 0.06141283178017765
  • Unit Cell Volume: 781.5956146072564
  • Molar Volume: 9.805997517840854
  • Full Formula: Ba10 Al4 In4 Ir2 Cl2 O26
  • Reduced Formula: Ba5Al2In2IrClO13
  • Formula Anonymous: ABC2D2E5F13
  • Spacegroup Number: 194
  • Spacegroup Symbol: P6_3/mmc
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -324.79599349
  • Final energy per atom: -6.766583197708333
  • 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.