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  1. Third-Parties
  2. MatprojStructure
  3. mp-720299

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-720299
  • 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: 40
  • Number of elements: 5
  • Element list: ['Zr', 'Cu', 'H', 'O', 'F']
  • Chemical System: Cu-F-H-O-Zr
  • Density: 2.605174874829578
  • Atomic Density: 0.09206419196912534
  • Unit Cell Volume: 434.47945552397186
  • Molar Volume: 6.541241096233795
  • Full Formula: Zr2 Cu2 H16 O8 F12
  • Reduced Formula: ZrCuH8(O2F3)2
  • Formula Anonymous: ABC4D6E8
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -224.7198067
  • Final energy per atom: -5.6179951675
  • 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.