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  1. Third-Parties
  2. MatprojStructure
  3. mp-1216169

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-1216169
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 33
  • Number of elements: 3
  • Element list: ['Zr', 'P', 'H']
  • Chemical System: H-P-Zr
  • Density: 6.350343708529236
  • Atomic Density: 0.05176036999320492
  • Unit Cell Volume: 637.5534024260689
  • Molar Volume: 11.634655549777916
  • Full Formula: Zr24 P8 H1
  • Reduced Formula: Zr24P8H
  • Formula Anonymous: AB8C24
  • Spacegroup Number: 3
  • Spacegroup Symbol: P121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -280.21367331
  • Final energy per atom: -8.491323433636364
  • 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.