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  1. Third-Parties
  2. MatprojStructure
  3. mp-569026

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-569026
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 106
  • Number of elements: 3
  • Element list: ['Nb', 'Se', 'I']
  • Chemical System: I-Nb-Se
  • Density: 4.788311164093919
  • Atomic Density: 0.0342041457140273
  • Unit Cell Volume: 3099.039540009001
  • Molar Volume: 17.60646446296213
  • Full Formula: Nb20 Se80 I6
  • Reduced Formula: Nb10Se40I3
  • Formula Anonymous: A3B10C40
  • Spacegroup Number: 124
  • Spacegroup Symbol: P4/mcc
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -552.76174962
  • Final energy per atom: -5.214733486981133
  • 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.