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  1. Third-Parties
  2. MatprojStructure
  3. mp-1048252

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-1048252
  • 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: 26
  • Number of elements: 4
  • Element list: ['Ba', 'Y', 'Ni', 'O']
  • Chemical System: Ba-Ni-O-Y
  • Density: 5.696314573312393
  • Atomic Density: 0.07008621827900398
  • Unit Cell Volume: 370.9716494689075
  • Molar Volume: 8.592474965658234
  • Full Formula: Ba3 Y5 Ni3 O15
  • Reduced Formula: Ba3Y5(NiO5)3
  • Formula Anonymous: A3B3C5D15
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -202.291257
  • Final energy per atom: -7.7804329615384615
  • 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.