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  1. Third-Parties
  2. MatprojStructure
  3. mp-555612

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-555612
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 76
  • Number of elements: 6
  • Element list: ['Sb', 'Ir', 'C', 'Cl', 'O', 'F']
  • Chemical System: C-Cl-F-Ir-O-Sb
  • Density: 3.2241825553085355
  • Atomic Density: 0.05797215191956603
  • Unit Cell Volume: 1310.9742778816778
  • Molar Volume: 10.387988992293183
  • Full Formula: Sb8 Ir2 C10 Cl2 O10 F44
  • Reduced Formula: Sb4IrC5ClO5F22
  • Formula Anonymous: ABC4D5E5F22
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -441.78125962
  • Final energy per atom: -5.812911310789474
  • 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.