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  1. Third-Parties
  2. MatprojStructure
  3. mp-1222362

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-1222362
  • 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: 13
  • Number of elements: 4
  • Element list: ['Li', 'Zr', 'N', 'Cl']
  • Chemical System: Cl-Li-N-Zr
  • Density: 4.170964502866723
  • Atomic Density: 0.05731957712593595
  • Unit Cell Volume: 226.79860270842372
  • Molar Volume: 10.506254689857268
  • Full Formula: Li1 Zr4 N4 Cl4
  • Reduced Formula: LiZr4(NCl)4
  • Formula Anonymous: AB4C4D4
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -102.4732949
  • Final energy per atom: -7.882561146153846
  • 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.