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  1. Third-Parties
  2. MatprojStructure
  3. mp-756632

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-756632
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 3
  • Element list: ['Nb', 'O', 'F']
  • Chemical System: F-Nb-O
  • Density: 3.7355536281364583
  • Atomic Density: 0.0625308398100836
  • Unit Cell Volume: 383.8106136570679
  • Molar Volume: 9.630673085936838
  • Full Formula: Nb6 O12 F6
  • Reduced Formula: NbO2F
  • Formula Anonymous: ABC2
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -206.35644622
  • Final energy per atom: -8.598185259166668
  • 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.