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  1. Third-Parties
  2. MatprojStructure
  3. mp-1070557

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-1070557
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 5
  • Number of elements: 3
  • Element list: ['Zr', 'H', 'Pd']
  • Chemical System: H-Pd-Zr
  • Density: 7.39308401287543
  • Atomic Density: 0.07652915072404047
  • Unit Cell Volume: 65.33458104127799
  • Molar Volume: 7.869080870524068
  • Full Formula: Zr2 H2 Pd1
  • Reduced Formula: Zr2H2Pd
  • Formula Anonymous: AB2C2
  • Spacegroup Number: 139
  • Spacegroup Symbol: I4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -31.75741635
  • Final energy per atom: -6.35148327
  • 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.