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  1. Third-Parties
  2. MatprojStructure
  3. mp-27313

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-27313
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 44
  • Number of elements: 3
  • Element list: ['Nb', 'Se', 'F']
  • Chemical System: F-Nb-Se
  • Density: 2.996429249867315
  • Atomic Density: 0.05789498118568391
  • Unit Cell Volume: 759.9967924487413
  • Molar Volume: 10.401835593806421
  • Full Formula: Nb4 Se4 F36
  • Reduced Formula: NbSeF9
  • Formula Anonymous: ABC9
  • Spacegroup Number: 146
  • Spacegroup Symbol: R3H
  • Crystal System: trigonal
  • Pointgroup: 3

Thermodynamics:

  • Final energy: -246.06483468
  • Final energy per atom: -5.592382606363636
  • 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.