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  1. Third-Parties
  2. MatprojStructure
  3. mp-27334

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-27334
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 3
  • Element list: ['Tl', 'Fe', 'Cl']
  • Chemical System: Cl-Fe-Tl
  • Density: 5.171644099311177
  • Atomic Density: 0.03312213170409508
  • Unit Cell Volume: 543.4432832043402
  • Molar Volume: 18.181621925183784
  • Full Formula: Tl6 Fe2 Cl10
  • Reduced Formula: Tl3FeCl5
  • Formula Anonymous: AB3C5
  • Spacegroup Number: 140
  • Spacegroup Symbol: I4/mcm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -72.30194002
  • Final energy per atom: -4.016774445555556
  • 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.