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  1. Third-Parties
  2. MatprojStructure
  3. mp-1247748

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-1247748
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 3
  • Element list: ['Nb', 'Cr', 'S']
  • Chemical System: Cr-Nb-S
  • Density: 3.7022224142940314
  • Atomic Density: 0.05293547352778232
  • Unit Cell Volume: 226.6910863412225
  • Molar Volume: 11.376380258201296
  • Full Formula: Nb1 Cr3 S8
  • Reduced Formula: NbCr3S8
  • Formula Anonymous: AB3C8
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -83.75742432
  • Final energy per atom: -6.97978536
  • 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.