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  1. Third-Parties
  2. MatprojStructure
  3. mp-707811

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-707811
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 56
  • Number of elements: 5
  • Element list: ['Zr', 'H', 'N', 'O', 'F']
  • Chemical System: F-H-N-O-Zr
  • Density: 2.689361297007785
  • Atomic Density: 0.10201116703859395
  • Unit Cell Volume: 548.9595073332853
  • Molar Volume: 5.9034132583951715
  • Full Formula: Zr4 H24 N4 O4 F20
  • Reduced Formula: ZrH6NOF5
  • Formula Anonymous: ABCD5E6
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -328.97730271
  • Final energy per atom: -5.8745946912500004
  • 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.