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  1. Third-Parties
  2. MatprojStructure
  3. mp-23162

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-23162
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 3
  • Number of elements: 2
  • Element list: ['Zr', 'Cl']
  • Chemical System: Cl-Zr
  • Density: 3.8559744373629807
  • Atomic Density: 0.04296778049118565
  • Unit Cell Volume: 69.81975716933798
  • Molar Volume: 14.015480183425751
  • Full Formula: Zr1 Cl2
  • Reduced Formula: ZrCl2
  • Formula Anonymous: AB2
  • Spacegroup Number: 160
  • Spacegroup Symbol: R3mH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -18.40590487
  • Final energy per atom: -6.1353016233333335
  • 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.