Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-18802

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-18802
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 9
  • Number of elements: 4
  • Element list: ['Ba', 'Pr', 'Ni', 'O']
  • Chemical System: Ba-Ni-O-Pr
  • Density: 6.665806241173701
  • Atomic Density: 0.06476526228992352
  • Unit Cell Volume: 138.96338379224417
  • Molar Volume: 9.298411752031079
  • Full Formula: Ba1 Pr2 Ni1 O5
  • Reduced Formula: BaPr2NiO5
  • Formula Anonymous: ABC2D5
  • Spacegroup Number: 71
  • Spacegroup Symbol: Immm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -68.82783594
  • Final energy per atom: -7.647537326666667
  • 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.