Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1181279

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-1181279
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 4
  • Element list: ['Ir', 'Pt', 'N', 'Cl']
  • Chemical System: Cl-Ir-N-Pt
  • Density: 3.492568017811498
  • Atomic Density: 0.03977198763832022
  • Unit Cell Volume: 1206.87958662021
  • Molar Volume: 15.14166406457816
  • Full Formula: Ir4 Pt4 N20 Cl20
  • Reduced Formula: IrPt(NCl)5
  • Formula Anonymous: ABC5D5
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -231.61317101
  • Final energy per atom: -4.825274396041666
  • 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.