Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-759094

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-759094
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 85
  • Number of elements: 3
  • Element list: ['La', 'Ni', 'O']
  • Chemical System: La-Ni-O
  • Density: 6.9087052026815075
  • Atomic Density: 0.07333938116634843
  • Unit Cell Volume: 1158.9953262245688
  • Molar Volume: 8.211332934948791
  • Full Formula: La24 Ni12 O49
  • Reduced Formula: La24Ni12O49
  • Formula Anonymous: A12B24C49
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -688.0312357399999
  • Final energy per atom: -8.094485126352941
  • 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.