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  1. Third-Parties
  2. MatprojStructure
  3. mp-555139

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-555139
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 134
  • Number of elements: 5
  • Element list: ['Zr', 'Cu', 'H', 'O', 'F']
  • Chemical System: Cu-F-H-O-Zr
  • Density: 2.5981355134694937
  • Atomic Density: 0.11304814476397855
  • Unit Cell Volume: 1185.3356840111321
  • Molar Volume: 5.327058460422328
  • Full Formula: Zr4 Cu6 H64 O32 F28
  • Reduced Formula: Zr2Cu3H32(O8F7)2
  • Formula Anonymous: A2B3C14D16E32
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -724.62144267
  • Final energy per atom: -5.407622706492537
  • 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.