Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-638729

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-638729
  • 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: 9
  • Number of elements: 3
  • Element list: ['Cs', 'Zr', 'Cl']
  • Chemical System: Cl-Cs-Zr
  • Density: 3.004516239428359
  • Atomic Density: 0.02858126327326774
  • Unit Cell Volume: 314.89160972173556
  • Molar Volume: 21.07023997652529
  • Full Formula: Cs2 Zr1 Cl6
  • Reduced Formula: Cs2ZrCl6
  • Formula Anonymous: AB2C6
  • Spacegroup Number: 225
  • Spacegroup Symbol: Fm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -42.98462803
  • Final energy per atom: -4.7760697811111115
  • 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.