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  1. Third-Parties
  2. MatprojStructure
  3. mp-1071588

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-1071588
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 6
  • Number of elements: 3
  • Element list: ['Zr', 'H', 'Pd']
  • Chemical System: H-Pd-Zr
  • Density: 7.034862497566257
  • Atomic Density: 0.08708349319736929
  • Unit Cell Volume: 68.8993950483977
  • Molar Volume: 6.915364254338299
  • Full Formula: Zr2 H3 Pd1
  • Reduced Formula: Zr2H3Pd
  • Formula Anonymous: AB2C3
  • Spacegroup Number: 139
  • Spacegroup Symbol: I4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -34.52944468
  • Final energy per atom: -5.7549074466666665
  • 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.