Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1192457

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-1192457
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 30
  • Number of elements: 4
  • Element list: ['Sb', 'Ir', 'Xe', 'F']
  • Chemical System: F-Ir-Sb-Xe
  • Density: 4.052811873463141
  • Atomic Density: 0.05437780881691526
  • Unit Cell Volume: 551.6956393187348
  • Molar Volume: 11.074629322185375
  • Full Formula: Sb2 Ir2 Xe2 F24
  • Reduced Formula: SbIrXeF12
  • Formula Anonymous: ABCD12
  • Spacegroup Number: 9
  • Spacegroup Symbol: C1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -129.92936411
  • Final energy per atom: -4.3309788036666665
  • 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.