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  1. Third-Parties
  2. MatprojStructure
  3. mp-674499

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-674499
  • 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: 60
  • Number of elements: 3
  • Element list: ['Nb', 'Ir', 'S']
  • Chemical System: Ir-Nb-S
  • Density: 4.598747765888983
  • Atomic Density: 0.04832285377073578
  • Unit Cell Volume: 1241.6485227603812
  • Molar Volume: 12.462303630848465
  • Full Formula: Nb17 Ir3 S40
  • Reduced Formula: Nb17Ir3S40
  • Formula Anonymous: A3B17C40
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -433.17366104
  • Final energy per atom: -7.2195610173333336
  • 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.