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  1. Third-Parties
  2. MatprojStructure
  3. mp-571219

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-571219
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 3
  • Element list: ['Tl', 'Bi', 'I']
  • Chemical System: Bi-I-Tl
  • Density: 5.978534698929383
  • Atomic Density: 0.022735888117467483
  • Unit Cell Volume: 1759.3330769986012
  • Molar Volume: 26.487378583523736
  • Full Formula: Tl12 Bi4 I24
  • Reduced Formula: Tl3BiI6
  • Formula Anonymous: AB3C6
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -113.28012914
  • Final energy per atom: -2.8320032285
  • 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.