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  1. Third-Parties
  2. MatprojStructure
  3. mp-541426

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-541426
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 26
  • Number of elements: 3
  • Element list: ['Ba', 'Ni', 'O']
  • Chemical System: Ba-Ni-O
  • Density: 6.012873077039954
  • Atomic Density: 0.06935727847062986
  • Unit Cell Volume: 374.8705337538583
  • Molar Volume: 8.682781234777176
  • Full Formula: Ba6 Ni5 O15
  • Reduced Formula: Ba6(NiO3)5
  • Formula Anonymous: A5B6C15
  • Spacegroup Number: 155
  • Spacegroup Symbol: R32H
  • Crystal System: trigonal
  • Pointgroup: 32

Thermodynamics:

  • Final energy: -164.7141767
  • Final energy per atom: -6.3351606423076925
  • 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.