Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-558671

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-558671
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 96
  • Number of elements: 3
  • Element list: ['Nd', 'Mo', 'O']
  • Chemical System: Mo-Nd-O
  • Density: 6.081495102853616
  • Atomic Density: 0.06948242647146212
  • Unit Cell Volume: 1381.644321811778
  • Molar Volume: 8.66714227729715
  • Full Formula: Nd20 Mo12 O64
  • Reduced Formula: Nd5Mo3O16
  • Formula Anonymous: A3B5C16
  • Spacegroup Number: 222
  • Spacegroup Symbol: Pn-3n1
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -831.4089021
  • Final energy per atom: -8.660509396875
  • 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.