Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1227481

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-1227481
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 4
  • Element list: ['Ca', 'Nd', 'Ru', 'O']
  • Chemical System: Ca-Nd-O-Ru
  • Density: 5.210023698192301
  • Atomic Density: 0.07444400068972018
  • Unit Cell Volume: 268.65831785907443
  • Molar Volume: 8.08949103246084
  • Full Formula: Ca4 Nd2 Ru2 O12
  • Reduced Formula: Ca2NdRuO6
  • Formula Anonymous: ABC2D6
  • Spacegroup Number: 7
  • Spacegroup Symbol: P1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -152.06471917
  • Final energy per atom: -7.603235958499999
  • 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.