Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1222944

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-1222944
  • 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: 20
  • Number of elements: 4
  • Element list: ['La', 'Nd', 'Cr', 'O']
  • Chemical System: Cr-La-Nd-O
  • Density: 6.6653478957001315
  • Atomic Density: 0.08262516483338378
  • Unit Cell Volume: 242.05700576005654
  • Molar Volume: 7.288506803155957
  • Full Formula: La1 Nd3 Cr4 O12
  • Reduced Formula: LaNd3Cr4O12
  • Formula Anonymous: AB3C4D12
  • Spacegroup Number: 6
  • Spacegroup Symbol: P1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -180.28172294
  • Final energy per atom: -9.014086147
  • 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.