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  1. Third-Parties
  2. MatprojStructure
  3. mp-644763

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-644763
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 4
  • Element list: ['Zr', 'Fe', 'H', 'O']
  • Chemical System: Fe-H-O-Zr
  • Density: 6.436993344541992
  • Atomic Density: 0.0705376904905505
  • Unit Cell Volume: 510.36544788523656
  • Molar Volume: 8.537479350570386
  • Full Formula: Zr16 Fe8 H8 O4
  • Reduced Formula: Zr4Fe2H2O
  • Formula Anonymous: AB2C2D4
  • Spacegroup Number: 227
  • Spacegroup Symbol: Fd-3m1
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -266.91913029
  • Final energy per atom: -7.414420285833334
  • 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.