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  1. Third-Parties
  2. MatprojStructure
  3. mp-541580

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-541580
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 38
  • Number of elements: 4
  • Element list: ['Ba', 'Yb', 'Ni', 'O']
  • Chemical System: Ba-Ni-O-Yb
  • Density: 8.481573743858691
  • Atomic Density: 0.07347249957378311
  • Unit Cell Volume: 517.2003160425943
  • Molar Volume: 8.19645553769734
  • Full Formula: Ba5 Yb8 Ni4 O21
  • Reduced Formula: Ba5Yb8Ni4O21
  • Formula Anonymous: A4B5C8D21
  • Spacegroup Number: 87
  • Spacegroup Symbol: I4/m
  • Crystal System: tetragonal
  • Pointgroup: 4/m

Thermodynamics:

  • Final energy: -248.11246423
  • Final energy per atom: -6.529275374473684
  • 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.