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  1. Third-Parties
  2. MatprojStructure
  3. mp-571061

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-571061
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 3
  • Element list: ['Nb', 'Se', 'Cl']
  • Chemical System: Cl-Nb-Se
  • Density: 4.173122848928584
  • Atomic Density: 0.034230494101071714
  • Unit Cell Volume: 1869.677948878811
  • Molar Volume: 17.592912162525444
  • Full Formula: Nb12 Se40 Cl12
  • Reduced Formula: Nb3Se10Cl3
  • Formula Anonymous: A3B3C10
  • Spacegroup Number: 11
  • Spacegroup Symbol: P12_1/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -355.33443186
  • Final energy per atom: -5.5521004978125
  • 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.