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  1. Third-Parties
  2. MatprojStructure
  3. mp-558113

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-558113
  • 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: 23
  • Number of elements: 5
  • Element list: ['Ba', 'Nb', 'Ir', 'Cl', 'O']
  • Chemical System: Ba-Cl-Ir-Nb-O
  • Density: 5.127713480105966
  • Atomic Density: 0.048483873388523765
  • Unit Cell Volume: 474.38454051907803
  • Molar Volume: 12.420915119016572
  • Full Formula: Ba6 Nb2 Ir1 Cl2 O12
  • Reduced Formula: Ba6Nb2Ir(ClO6)2
  • Formula Anonymous: AB2C2D6E12
  • Spacegroup Number: 164
  • Spacegroup Symbol: P-3m1
  • Crystal System: trigonal
  • Pointgroup: -3m1

Thermodynamics:

  • Final energy: -171.0189891
  • Final energy per atom: -7.43560822173913
  • 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.