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  1. Third-Parties
  2. MatprojStructure
  3. mp-643907

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-643907
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 32
  • Number of elements: 3
  • Element list: ['Zr', 'Fe', 'H']
  • Chemical System: Fe-H-Zr
  • Density: 5.970447968970015
  • Atomic Density: 0.11820812601617056
  • Unit Cell Volume: 270.70896966611656
  • Molar Volume: 5.094523501012263
  • Full Formula: Zr8 Fe4 H20
  • Reduced Formula: Zr2FeH5
  • Formula Anonymous: AB2C5
  • Spacegroup Number: 130
  • Spacegroup Symbol: P4/ncc1
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -186.56003999
  • Final energy per atom: -5.8300012496875
  • 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.