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  1. Third-Parties
  2. MatprojStructure
  3. mp-18752

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-18752
  • 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: 9
  • Number of elements: 4
  • Element list: ['Ba', 'Yb', 'Ni', 'O']
  • Chemical System: Ba-Ni-O-Yb
  • Density: 8.772496742388574
  • Atomic Density: 0.07642901127027038
  • Unit Cell Volume: 117.75633166539276
  • Molar Volume: 7.879391163002672
  • Full Formula: Ba1 Yb2 Ni1 O5
  • Reduced Formula: BaYb2NiO5
  • Formula Anonymous: ABC2D5
  • Spacegroup Number: 71
  • Spacegroup Symbol: Immm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -58.99803417
  • Final energy per atom: -6.55533713
  • 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.