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  1. Third-Parties
  2. MatprojStructure
  3. mp-9579

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-9579
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 8
  • Number of elements: 3
  • Element list: ['Al', 'Tl', 'Se']
  • Chemical System: Al-Se-Tl
  • Density: 5.885180658576794
  • Atomic Density: 0.0364169192549969
  • Unit Cell Volume: 219.678110165848
  • Molar Volume: 16.536656266369047
  • Full Formula: Al2 Tl2 Se4
  • Reduced Formula: AlTlSe2
  • Formula Anonymous: ABC2
  • Spacegroup Number: 140
  • Spacegroup Symbol: I4/mcm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -34.04543601
  • Final energy per atom: -4.25567950125
  • 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.