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  1. Third-Parties
  2. MatprojStructure
  3. mp-752422

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-752422
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 3
  • Element list: ['I', 'Cl', 'O']
  • Chemical System: Cl-I-O
  • Density: 3.591926314529406
  • Atomic Density: 0.03638394059020999
  • Unit Cell Volume: 494.7237629572029
  • Molar Volume: 16.551645210250832
  • Full Formula: I6 Cl6 O6
  • Reduced Formula: IClO
  • Formula Anonymous: ABC
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -60.59849523
  • Final energy per atom: -3.366583068333333
  • 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.