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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228694

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-1228694
  • 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: 42
  • Number of elements: 6
  • Element list: ['Ba', 'Nd', 'Ti', 'Cu', 'Mo', 'O']
  • Chemical System: Ba-Cu-Mo-Nd-O-Ti
  • Density: 6.525439295690532
  • Atomic Density: 0.07297525171451745
  • Unit Cell Volume: 575.5375831289481
  • Molar Volume: 8.252305567316014
  • Full Formula: Ba6 Nd3 Ti1 Cu6 Mo2 O24
  • Reduced Formula: Ba6Nd3TiCu6(MoO12)2
  • Formula Anonymous: AB2C3D6E6F24
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -304.58753279
  • Final energy per atom: -7.252084114047619
  • 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.