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  1. Third-Parties
  2. MatprojStructure
  3. mp-676894

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-676894
  • 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: 74
  • Number of elements: 3
  • Element list: ['Nb', 'N', 'O']
  • Chemical System: N-Nb-O
  • Density: 7.9111517185328415
  • Atomic Density: 0.08341726784489768
  • Unit Cell Volume: 887.1064937968512
  • Molar Volume: 7.219297533452304
  • Full Formula: Nb40 N17 O17
  • Reduced Formula: Nb40(NO)17
  • Formula Anonymous: A17B17C40
  • Spacegroup Number: 160
  • Spacegroup Symbol: R3mH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -713.23817838
  • Final energy per atom: -9.638353761891892
  • 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.