Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-690517

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-690517
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 14
  • Number of elements: 3
  • Element list: ['La', 'Ni', 'O']
  • Chemical System: La-Ni-O
  • Density: 6.723366405882317
  • Atomic Density: 0.07076705102574417
  • Unit Cell Volume: 197.83218033074425
  • Molar Volume: 8.509808834353182
  • Full Formula: La4 Ni2 O8
  • Reduced Formula: La2NiO4
  • Formula Anonymous: AB2C4
  • Spacegroup Number: 36
  • Spacegroup Symbol: Cmc2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -111.78210397
  • Final energy per atom: -7.984435997857142
  • 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.