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  1. Third-Parties
  2. MatprojStructure
  3. mp-767157

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-767157
  • 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: 49
  • Number of elements: 3
  • Element list: ['Ti', 'Cu', 'S']
  • Chemical System: Cu-S-Ti
  • Density: 3.196551477054803
  • Atomic Density: 0.05083562819550629
  • Unit Cell Volume: 963.890911538523
  • Molar Volume: 11.846299482795294
  • Full Formula: Ti16 Cu1 S32
  • Reduced Formula: Ti16CuS32
  • Formula Anonymous: AB16C32
  • Spacegroup Number: 160
  • Spacegroup Symbol: R3mH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -338.94145355
  • Final energy per atom: -6.917172521428571
  • 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.