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  1. Third-Parties
  2. MatprojStructure
  3. mp-722270

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-722270
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 72
  • Number of elements: 5
  • Element list: ['Zr', 'H', 'C', 'N', 'F']
  • Chemical System: C-F-H-N-Zr
  • Density: 2.231094424339462
  • Atomic Density: 0.09255221799994236
  • Unit Cell Volume: 777.9392169731128
  • Molar Volume: 6.506749260189259
  • Full Formula: Zr4 H28 C4 N16 F20
  • Reduced Formula: ZrH7CN4F5
  • Formula Anonymous: ABC4D5E7
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -450.00737214
  • Final energy per atom: -6.250102390833333
  • 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.