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  1. Third-Parties
  2. MatprojStructure
  3. mp-568553

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-568553
  • 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: 30
  • Number of elements: 3
  • Element list: ['Tl', 'Fe', 'Br']
  • Chemical System: Br-Fe-Tl
  • Density: 5.907388322308163
  • Atomic Density: 0.03557937219025353
  • Unit Cell Volume: 843.1851984228681
  • Molar Volume: 16.92593317217014
  • Full Formula: Tl6 Fe6 Br18
  • Reduced Formula: TlFeBr3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 185
  • Spacegroup Symbol: P6_3cm
  • Crystal System: hexagonal
  • Pointgroup: 6mm

Thermodynamics:

  • Final energy: -119.94320148
  • Final energy per atom: -3.998106716
  • 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.