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  1. Third-Parties
  2. MatprojStructure
  3. mp-546285

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-546285
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 10
  • Number of elements: 3
  • Element list: ['Nb', 'I', 'O']
  • Chemical System: I-Nb-O
  • Density: 4.634770012578029
  • Atomic Density: 0.0285030059949421
  • Unit Cell Volume: 350.8401886374551
  • Molar Volume: 21.128090002397077
  • Full Formula: Nb2 I6 O2
  • Reduced Formula: NbI3O
  • Formula Anonymous: ABC3
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -53.29622354999999
  • Final energy per atom: -5.329622355
  • 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.