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  1. Third-Parties
  2. MatprojStructure
  3. mp-1196825

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-1196825
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 88
  • Number of elements: 4
  • Element list: ['Zr', 'H', 'N', 'F']
  • Chemical System: F-H-N-Zr
  • Density: 1.8181331652489734
  • Atomic Density: 0.0966042387429409
  • Unit Cell Volume: 910.9331137546009
  • Molar Volume: 6.233826629517385
  • Full Formula: Zr4 H48 N20 F16
  • Reduced Formula: ZrH12N5F4
  • Formula Anonymous: AB4C5D12
  • Spacegroup Number: 130
  • Spacegroup Symbol: P4/ncc1
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -486.25410174
  • Final energy per atom: -5.5256147925
  • 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.