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  1. Third-Parties
  2. MatprojStructure
  3. mp-1189427

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-1189427
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 17
  • Number of elements: 4
  • Element list: ['Zr', 'C', 'N', 'Cl']
  • Chemical System: C-Cl-N-Zr
  • Density: 2.073797156212713
  • Atomic Density: 0.049599891733310676
  • Unit Cell Volume: 342.74268362128316
  • Molar Volume: 12.14143932486773
  • Full Formula: Zr1 C8 N2 Cl6
  • Reduced Formula: ZrC8(NCl3)2
  • Formula Anonymous: AB2C6D8
  • Spacegroup Number: 225
  • Spacegroup Symbol: Fm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -82.09923666
  • Final energy per atom: -4.829366862352941
  • 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.