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  1. Third-Parties
  2. MatprojStructure
  3. mp-704125

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-704125
  • 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: 100
  • Number of elements: 4
  • Element list: ['Nd', 'Zr', 'Mo', 'O']
  • Chemical System: Mo-Nd-O-Zr
  • Density: 3.874934158910355
  • Atomic Density: 0.05829202696798758
  • Unit Cell Volume: 1715.500475818371
  • Molar Volume: 10.330985339225204
  • Full Formula: Nd4 Zr6 Mo18 O72
  • Reduced Formula: Nd2Zr3(MoO4)9
  • Formula Anonymous: A2B3C9D36
  • Spacegroup Number: 167
  • Spacegroup Symbol: R-3cH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -874.6037505500001
  • Final energy per atom: -8.7460375055
  • 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.