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  1. Third-Parties
  2. MatprojStructure
  3. mp-1195210

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-1195210
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 68
  • Number of elements: 6
  • Element list: ['H', 'Ir', 'C', 'S', 'Cl', 'O']
  • Chemical System: C-Cl-H-Ir-O-S
  • Density: 1.765636342655761
  • Atomic Density: 0.06783021055495471
  • Unit Cell Volume: 1002.503153737194
  • Molar Volume: 8.878257506101916
  • Full Formula: H36 Ir2 C12 S6 Cl6 O6
  • Reduced Formula: H18IrC6S3(ClO)3
  • Formula Anonymous: AB3C3D3E6F18
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -345.47396302
  • Final energy per atom: -5.0804994561764705
  • 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.