Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1111113

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-1111113
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 10
  • Number of elements: 4
  • Element list: ['Li', 'Cu', 'Ir', 'F']
  • Chemical System: Cu-F-Ir-Li
  • Density: 4.54446356626784
  • Atomic Density: 0.07133699839624742
  • Unit Cell Volume: 140.17971354014855
  • Molar Volume: 8.441819666352528
  • Full Formula: Li2 Cu1 Ir1 F6
  • Reduced Formula: Li2CuIrF6
  • Formula Anonymous: ABC2D6
  • Spacegroup Number: 225
  • Spacegroup Symbol: Fm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -47.12244632
  • Final energy per atom: -4.712244632
  • 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.