Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-554060

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-554060
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 118
  • Number of elements: 4
  • Element list: ['Na', 'Pr', 'Ru', 'O']
  • Chemical System: Na-O-Pr-Ru
  • Density: 6.780359702739446
  • Atomic Density: 0.07472235279531034
  • Unit Cell Volume: 1579.1793966022683
  • Molar Volume: 8.059356450534512
  • Full Formula: Na6 Pr28 Ru12 O72
  • Reduced Formula: Na3Pr14(RuO6)6
  • Formula Anonymous: A3B6C14D36
  • Spacegroup Number: 167
  • Spacegroup Symbol: R-3cH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -942.82748162
  • Final energy per atom: -7.990063403559322
  • 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.