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  1. Third-Parties
  2. MatprojStructure
  3. mp-754307

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-754307
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 10
  • Number of elements: 3
  • Element list: ['Ba', 'Nd', 'O']
  • Chemical System: Ba-Nd-O
  • Density: 5.841499662797266
  • Atomic Density: 0.05337050111633463
  • Unit Cell Volume: 187.3694230114581
  • Molar Volume: 11.283650394949838
  • Full Formula: Ba2 Nd2 O6
  • Reduced Formula: BaNdO3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 167
  • Spacegroup Symbol: R-3cH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -73.00780508
  • Final energy per atom: -7.300780508
  • 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.