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  1. Third-Parties
  2. MatprojStructure
  3. mp-561418

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-561418
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 16
  • Number of elements: 2
  • Element list: ['Zr', 'O']
  • Chemical System: O-Zr
  • Density: 6.599075317429267
  • Atomic Density: 0.054876747184753785
  • Unit Cell Volume: 291.5624708245321
  • Molar Volume: 10.973938997742035
  • Full Formula: Zr12 O4
  • Reduced Formula: Zr3O
  • Formula Anonymous: AB3
  • Spacegroup Number: 155
  • Spacegroup Symbol: R32H
  • Crystal System: trigonal
  • Pointgroup: 32

Thermodynamics:

  • Final energy: -147.08842919999998
  • Final energy per atom: -9.193026824999999
  • 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.