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  1. Third-Parties
  2. MatprojStructure
  3. mp-557233

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-557233
  • 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: 12
  • Number of elements: 3
  • Element list: ['Al', 'Tl', 'F']
  • Chemical System: Al-F-Tl
  • Density: 5.804587104465074
  • Atomic Density: 0.06823832001292332
  • Unit Cell Volume: 175.8542707048969
  • Molar Volume: 8.825159761933612
  • Full Formula: Al2 Tl2 F8
  • Reduced Formula: AlTlF4
  • Formula Anonymous: ABC4
  • Spacegroup Number: 140
  • Spacegroup Symbol: I4/mcm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -66.89729989
  • Final energy per atom: -5.574774990833333
  • 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.