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  1. Third-Parties
  2. MatprojStructure
  3. mp-569684

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-569684
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 90
  • Number of elements: 3
  • Element list: ['Zr', 'Te', 'Cl']
  • Chemical System: Cl-Te-Zr
  • Density: 2.5392238922568793
  • Atomic Density: 0.029716976599921823
  • Unit Cell Volume: 3028.5718904606456
  • Molar Volume: 20.264984695703674
  • Full Formula: Zr6 Te12 Cl72
  • Reduced Formula: Zr(TeCl6)2
  • Formula Anonymous: AB2C12
  • Spacegroup Number: 167
  • Spacegroup Symbol: R-3cH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -356.37563013
  • Final energy per atom: -3.9597292236666664
  • 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.