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  1. Third-Parties
  2. MatprojStructure
  3. mp-755998

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-755998
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 16
  • Number of elements: 3
  • Element list: ['Zr', 'N', 'O']
  • Chemical System: N-O-Zr
  • Density: 4.907055953044473
  • Atomic Density: 0.06760621699534541
  • Unit Cell Volume: 236.66462510543337
  • Molar Volume: 8.907673033109685
  • Full Formula: Zr6 N4 O6
  • Reduced Formula: Zr3N2O3
  • Formula Anonymous: A2B3C3
  • Spacegroup Number: 63
  • Spacegroup Symbol: Cmcm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -160.77410803
  • Final energy per atom: -10.048381751875
  • 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.