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  1. Third-Parties
  2. MatprojStructure
  3. mp-1017

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-1017
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 8
  • Number of elements: 2
  • Element list: ['Zr', 'O']
  • Chemical System: O-Zr
  • Density: 6.606177820009824
  • Atomic Density: 0.05493581034432446
  • Unit Cell Volume: 145.62450157480015
  • Molar Volume: 10.962140582353603
  • Full Formula: Zr6 O2
  • Reduced Formula: Zr3O
  • Formula Anonymous: AB3
  • Spacegroup Number: 182
  • Spacegroup Symbol: P6_322
  • Crystal System: hexagonal
  • Pointgroup: 622

Thermodynamics:

  • Final energy: -73.51082713999999
  • Final energy per atom: -9.188853392499999
  • 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.