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  1. Third-Parties
  2. MatprojStructure
  3. mp-583476

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-583476
  • 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: 112
  • Number of elements: 3
  • Element list: ['Nb', 'S', 'I']
  • Chemical System: I-Nb-S
  • Density: 4.293569471206624
  • Atomic Density: 0.023162516951075084
  • Unit Cell Volume: 4835.398512025764
  • Molar Volume: 25.999509348315808
  • Full Formula: Nb28 S8 I76
  • Reduced Formula: Nb7S2I19
  • Formula Anonymous: A2B7C19
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -531.86234637
  • Final energy per atom: -4.748770949732142
  • 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.