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  1. Third-Parties
  2. MatprojStructure
  3. mp-559560

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-559560
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 60
  • Number of elements: 4
  • Element list: ['Nd', 'Ti', 'Cl', 'O']
  • Chemical System: Cl-Nd-O-Ti
  • Density: 4.740889775522307
  • Atomic Density: 0.06787067347678882
  • Unit Cell Volume: 884.034251119071
  • Molar Volume: 8.872964494833722
  • Full Formula: Nd8 Ti12 Cl8 O32
  • Reduced Formula: Nd2Ti3(ClO4)2
  • Formula Anonymous: A2B2C3D8
  • Spacegroup Number: 60
  • Spacegroup Symbol: Pbcn
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -515.93297429
  • Final energy per atom: -8.598882904833333
  • 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.