Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1192112

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-1192112
  • 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: 22
  • Number of elements: 3
  • Element list: ['Zr', 'Fe', 'Cl']
  • Chemical System: Cl-Fe-Zr
  • Density: 3.3782955274011908
  • Atomic Density: 0.039434967051713433
  • Unit Cell Volume: 557.880521902049
  • Molar Volume: 15.27106831889274
  • Full Formula: Zr6 Fe1 Cl15
  • Reduced Formula: Zr6FeCl15
  • Formula Anonymous: AB6C15
  • Spacegroup Number: 229
  • Spacegroup Symbol: Im-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -132.80921004
  • Final energy per atom: -6.036782274545455
  • 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.