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  1. Third-Parties
  2. MatprojStructure
  3. mp-632657

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-632657
  • 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: 6
  • Number of elements: 3
  • Element list: ['Zr', 'N', 'Cl']
  • Chemical System: Cl-N-Zr
  • Density: 3.700826534882423
  • Atomic Density: 0.04752554488353707
  • Unit Cell Volume: 126.24789499422256
  • Molar Volume: 12.671376571815127
  • Full Formula: Zr2 N2 Cl2
  • Reduced Formula: ZrNCl
  • Formula Anonymous: ABC
  • Spacegroup Number: 164
  • Spacegroup Symbol: P-3m1
  • Crystal System: trigonal
  • Pointgroup: -3m1

Thermodynamics:

  • Final energy: -48.607731900000005
  • Final energy per atom: -8.10128865
  • 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.