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  1. Third-Parties
  2. MatprojStructure
  3. mp-754353

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-754353
  • 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: 7
  • Number of elements: 2
  • Element list: ['Zr', 'N']
  • Chemical System: N-Zr
  • Density: 6.199148223698112
  • Atomic Density: 0.07926173903478155
  • Unit Cell Volume: 88.31499390807295
  • Molar Volume: 7.597790350470827
  • Full Formula: Zr3 N4
  • Reduced Formula: Zr3N4
  • Formula Anonymous: A3B4
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -70.39117145
  • Final energy per atom: -10.055881635714286
  • 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.