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  1. Third-Parties
  2. MatprojStructure
  3. mp-1519641

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-1519641
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 5
  • Element list: ['Ba', 'Ca', 'Nd', 'Nb', 'O']
  • Chemical System: Ba-Ca-Nb-Nd-O
  • Density: 5.521114329339462
  • Atomic Density: 0.06512377236716341
  • Unit Cell Volume: 614.2150330985545
  • Molar Volume: 9.247223465568887
  • Full Formula: Ba4 Ca4 Nd4 Nb4 O24
  • Reduced Formula: BaCaNdNbO6
  • Formula Anonymous: ABCDE6
  • Spacegroup Number: 16
  • Spacegroup Symbol: P222
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -327.99811371
  • Final energy per atom: -8.19995284275
  • 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.