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  1. Third-Parties
  2. MatprojStructure
  3. mp-554389

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-554389
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 3
  • Element list: ['Ta', 'Bi', 'S']
  • Chemical System: Bi-S-Ta
  • Density: 7.582200963376771
  • Atomic Density: 0.04355483160032076
  • Unit Cell Volume: 505.11043646964714
  • Molar Volume: 13.826573398932966
  • Full Formula: Ta6 Bi4 S12
  • Reduced Formula: Ta3(BiS3)2
  • Formula Anonymous: A2B3C6
  • Spacegroup Number: 193
  • Spacegroup Symbol: P6_3/mcm
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -162.13088262
  • Final energy per atom: -7.369585573636363
  • 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.