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  1. Third-Parties
  2. MatprojStructure
  3. mp-573340

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-573340
  • 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: 62
  • Number of elements: 3
  • Element list: ['Nb', 'Se', 'Cl']
  • Chemical System: Cl-Nb-Se
  • Density: 3.168301420603869
  • Atomic Density: 0.03027682890869532
  • Unit Cell Volume: 2047.7705966820713
  • Molar Volume: 19.89026254420746
  • Full Formula: Nb4 Se34 Cl24
  • Reduced Formula: Nb2Se17Cl12
  • Formula Anonymous: A2B12C17
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -250.27668926
  • Final energy per atom: -4.036720794516129
  • 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.