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  1. Third-Parties
  2. MatprojStructure
  3. mp-569391

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-569391
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 8
  • Number of elements: 2
  • Element list: ['Zr', 'Cl']
  • Chemical System: Cl-Zr
  • Density: 2.9220138936057944
  • Atomic Density: 0.03562407489723474
  • Unit Cell Volume: 224.56723502512585
  • Molar Volume: 16.904693742566376
  • Full Formula: Zr2 Cl6
  • Reduced Formula: ZrCl3
  • Formula Anonymous: AB3
  • Spacegroup Number: 162
  • Spacegroup Symbol: P-31m
  • Crystal System: trigonal
  • Pointgroup: -31m

Thermodynamics:

  • Final energy: -45.2543637
  • Final energy per atom: -5.6567954625
  • 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.