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  1. Third-Parties
  2. MatprojStructure
  3. mp-1217996

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-1217996
  • 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: 8
  • Number of elements: 4
  • Element list: ['Ta', 'Cu', 'Se', 'S']
  • Chemical System: Cu-S-Se-Ta
  • Density: 5.846707643517421
  • Atomic Density: 0.043975642734348765
  • Unit Cell Volume: 181.91888742427204
  • Molar Volume: 13.694264337144501
  • Full Formula: Ta1 Cu3 Se3 S1
  • Reduced Formula: TaCu3Se3S
  • Formula Anonymous: ABC3D3
  • Spacegroup Number: 160
  • Spacegroup Symbol: R3mH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -45.0375934
  • Final energy per atom: -5.629699175
  • 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.