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  1. Third-Parties
  2. MatprojStructure
  3. mp-1217187

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-1217187
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 14
  • Number of elements: 4
  • Element list: ['Ti', 'Fe', 'Cu', 'S']
  • Chemical System: Cu-Fe-S-Ti
  • Density: 4.042272991680098
  • Atomic Density: 0.0584511176186912
  • Unit Cell Volume: 239.51637830656554
  • Molar Volume: 10.30286674633963
  • Full Formula: Ti3 Fe1 Cu2 S8
  • Reduced Formula: Ti3Fe(CuS4)2
  • Formula Anonymous: AB2C3D8
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -90.56233804
  • Final energy per atom: -6.468738431428571
  • 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.