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  1. Third-Parties
  2. MatprojStructure
  3. mp-541951

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-541951
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 3
  • Element list: ['Zr', 'P', 'Pd']
  • Chemical System: P-Pd-Zr
  • Density: 8.17334325987505
  • Atomic Density: 0.06212631989181388
  • Unit Cell Volume: 643.8495000131278
  • Molar Volume: 9.693380793336694
  • Full Formula: Zr12 P12 Pd16
  • Reduced Formula: Zr3P3Pd4
  • Formula Anonymous: A3B3C4
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -292.11984961
  • Final energy per atom: -7.302996240250001
  • 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.