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  1. Third-Parties
  2. MatprojStructure
  3. mp-554190

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-554190
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 112
  • Number of elements: 3
  • Element list: ['Ca', 'Zr', 'O']
  • Chemical System: Ca-O-Zr
  • Density: 5.1597050320491755
  • Atomic Density: 0.07924216064697653
  • Unit Cell Volume: 1413.389022782449
  • Molar Volume: 7.599667539138174
  • Full Formula: Ca8 Zr32 O72
  • Reduced Formula: CaZr4O9
  • Formula Anonymous: AB4C9
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -1067.02182471
  • Final energy per atom: -9.526980577767857
  • 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.