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  1. Third-Parties
  2. MatprojStructure
  3. mp-1196516

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-1196516
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 176
  • Number of elements: 6
  • Element list: ['P', 'H', 'Ir', 'C', 'Cl', 'F']
  • Chemical System: C-Cl-F-H-Ir-P
  • Density: 1.5759281866086337
  • Atomic Density: 0.08177305807253206
  • Unit Cell Volume: 2152.298130319272
  • Molar Volume: 7.364455851288341
  • Full Formula: P14 H108 Ir4 C36 Cl2 F12
  • Reduced Formula: P7H54Ir2C18ClF6
  • Formula Anonymous: AB2C6D7E18F54
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -912.1300791799998
  • Final energy per atom: -5.182557268068181
  • 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.