Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1212764

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-1212764
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 5
  • Element list: ['Ir', 'Pt', 'Br', 'N', 'Cl']
  • Chemical System: Br-Cl-Ir-N-Pt
  • Density: 4.579523284679046
  • Atomic Density: 0.04073621126974267
  • Unit Cell Volume: 1178.3128205556172
  • Molar Volume: 14.78326180145531
  • Full Formula: Ir4 Pt4 Br16 N20 Cl4
  • Reduced Formula: IrPtBr4N5Cl
  • Formula Anonymous: ABCD4E5
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -212.78077564
  • Final energy per atom: -4.432932825833333
  • 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.