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  1. Third-Parties
  2. MatprojStructure
  3. mp-1178622

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-1178622
  • 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: 46
  • Number of elements: 4
  • Element list: ['Zr', 'Cu', 'O', 'F']
  • Chemical System: Cu-F-O-Zr
  • Density: 2.7473900943009695
  • Atomic Density: 0.0676759019854681
  • Unit Cell Volume: 679.7101870896006
  • Molar Volume: 8.898500918825022
  • Full Formula: Zr2 Cu4 O24 F16
  • Reduced Formula: ZrCu2(O3F2)4
  • Formula Anonymous: AB2C8D12
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -226.91110084
  • Final energy per atom: -4.932850018260869
  • 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.