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  1. Third-Parties
  2. MatprojStructure
  3. mp-3652

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-3652
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 34
  • Number of elements: 3
  • Element list: ['Ta', 'Fe', 'S']
  • Chemical System: Fe-S-Ta
  • Density: 10.323067411350335
  • Atomic Density: 0.05468448899219042
  • Unit Cell Volume: 621.7485182106318
  • Molar Volume: 11.01252086466426
  • Full Formula: Ta18 Fe4 S12
  • Reduced Formula: Ta9(FeS3)2
  • Formula Anonymous: A2B6C9
  • Spacegroup Number: 189
  • Spacegroup Symbol: P-62m
  • Crystal System: hexagonal
  • Pointgroup: -62m

Thermodynamics:

  • Final energy: -328.37877308
  • Final energy per atom: -9.658199208235294
  • 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.