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  1. Third-Parties
  2. MatprojStructure
  3. mp-758272

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-758272
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 44
  • Number of elements: 3
  • Element list: ['Zr', 'N', 'O']
  • Chemical System: N-O-Zr
  • Density: 5.773515591250575
  • Atomic Density: 0.08087396563218237
  • Unit Cell Volume: 544.0564173656767
  • Molar Volume: 7.446328015357758
  • Full Formula: Zr16 N8 O20
  • Reduced Formula: Zr4N2O5
  • Formula Anonymous: A2B4C5
  • Spacegroup Number: 108
  • Spacegroup Symbol: I4cm
  • Crystal System: tetragonal
  • Pointgroup: 4mm

Thermodynamics:

  • Final energy: -440.2942199
  • Final energy per atom: -10.00668681590909
  • 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.