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  1. Third-Parties
  2. MatprojStructure
  3. mp-569921

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-569921
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 58
  • Number of elements: 5
  • Element list: ['Nb', 'H', 'C', 'N', 'Cl']
  • Chemical System: C-Cl-H-N-Nb
  • Density: 2.3261767172096794
  • Atomic Density: 0.06045893814992864
  • Unit Cell Volume: 959.3287903298788
  • Molar Volume: 9.96071208704665
  • Full Formula: Nb6 H24 C8 N2 Cl18
  • Reduced Formula: Nb3H12C4NCl9
  • Formula Anonymous: AB3C4D9E12
  • Spacegroup Number: 164
  • Spacegroup Symbol: P-3m1
  • Crystal System: trigonal
  • Pointgroup: -3m1

Thermodynamics:

  • Final energy: -313.88352578
  • Final energy per atom: -5.41178492724138
  • 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.