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  1. Third-Parties
  2. MatprojStructure
  3. mp-22613

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-22613
  • 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: 20
  • Number of elements: 3
  • Element list: ['Nb', 'Fe', 'S']
  • Chemical System: Fe-Nb-S
  • Density: 5.194231923434793
  • Atomic Density: 0.05936075536633929
  • Unit Cell Volume: 336.9229363166269
  • Molar Volume: 10.144986738856215
  • Full Formula: Nb6 Fe2 S12
  • Reduced Formula: Nb3FeS6
  • Formula Anonymous: AB3C6
  • Spacegroup Number: 182
  • Spacegroup Symbol: P6_322
  • Crystal System: hexagonal
  • Pointgroup: 622

Thermodynamics:

  • Final energy: -153.30431303
  • Final energy per atom: -7.6652156515000005
  • 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.