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  1. Third-Parties
  2. MatprojStructure
  3. mp-632219

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-632219
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 2
  • Number of elements: 2
  • Element list: ['Zr', 'H']
  • Chemical System: H-Zr
  • Density: 5.657335180940566
  • Atomic Density: 0.07387737653116215
  • Unit Cell Volume: 27.071887144725313
  • Molar Volume: 8.151535751218516
  • Full Formula: Zr1 H1
  • Reduced Formula: ZrH
  • Formula Anonymous: AB
  • Spacegroup Number: 119
  • Spacegroup Symbol: I-4m2
  • Crystal System: tetragonal
  • Pointgroup: -4m2

Thermodynamics:

  • Final energy: -12.75250092
  • Final energy per atom: -6.37625046
  • 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.