Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1211456

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-1211456
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 4
  • Element list: ['La', 'Zr', 'Cu', 'O']
  • Chemical System: Cu-La-O-Zr
  • Density: 6.455354124418798
  • Atomic Density: 0.07354657164518429
  • Unit Cell Volume: 543.8730739615534
  • Molar Volume: 8.188200517425912
  • Full Formula: La8 Zr4 Cu4 O24
  • Reduced Formula: La2ZrCuO6
  • Formula Anonymous: ABC2D6
  • Spacegroup Number: 11
  • Spacegroup Symbol: P12_1/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -339.21382959
  • Final energy per atom: -8.48034573975
  • 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.