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  1. Third-Parties
  2. MatprojStructure
  3. mp-667369

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-667369
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 200
  • Number of elements: 4
  • Element list: ['Ca', 'Zr', 'Ti', 'O']
  • Chemical System: Ca-O-Ti-Zr
  • Density: 4.842195450446651
  • Atomic Density: 0.08209563475449601
  • Unit Cell Volume: 2436.183124694665
  • Molar Volume: 7.335518847023953
  • Full Formula: Ca16 Zr40 Ti16 O128
  • Reduced Formula: Ca2Zr5Ti2O16
  • Formula Anonymous: A2B2C5D16
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -1876.32483055
  • Final energy per atom: -9.38162415275
  • 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.