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  1. Third-Parties
  2. MatprojStructure
  3. mp-559243

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-559243
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 13
  • Number of elements: 4
  • Element list: ['Nd', 'Ta', 'Cl', 'O']
  • Chemical System: Cl-Nd-O-Ta
  • Density: 7.068974004657089
  • Atomic Density: 0.06641388230095777
  • Unit Cell Volume: 195.74220855046332
  • Molar Volume: 9.067593327416658
  • Full Formula: Nd2 Ta2 Cl2 O7
  • Reduced Formula: Nd2Ta2Cl2O7
  • Formula Anonymous: A2B2C2D7
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -116.27502289
  • Final energy per atom: -8.94423253
  • 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.