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  1. Third-Parties
  2. MatprojStructure
  3. mp-707889

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-707889
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 106
  • Number of elements: 5
  • Element list: ['Zr', 'H', 'N', 'O', 'F']
  • Chemical System: F-H-N-O-Zr
  • Density: 2.642364086868148
  • Atomic Density: 0.09682098411580321
  • Unit Cell Volume: 1094.803992832981
  • Molar Volume: 6.219871461745512
  • Full Formula: Zr8 H44 N8 O6 F40
  • Reduced Formula: Zr4H22N4O3F20
  • Formula Anonymous: A3B4C4D20E22
  • Spacegroup Number: 9
  • Spacegroup Symbol: C1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -601.05899721
  • Final energy per atom: -5.670367898207547
  • 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.