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  1. Third-Parties
  2. MatprojStructure
  3. mp-570021

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-570021
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 78
  • Number of elements: 4
  • Element list: ['Ti', 'Tl', 'Ag', 'Se']
  • Chemical System: Ag-Se-Ti-Tl
  • Density: 5.410150534757432
  • Atomic Density: 0.0358038951688967
  • Unit Cell Volume: 2178.5339173867205
  • Molar Volume: 16.819792180688516
  • Full Formula: Ti12 Tl10 Ag2 Se54
  • Reduced Formula: Ti6Tl5AgSe27
  • Formula Anonymous: AB5C6D27
  • Spacegroup Number: 159
  • Spacegroup Symbol: P31c
  • Crystal System: trigonal
  • Pointgroup: 31m

Thermodynamics:

  • Final energy: -387.4410028
  • Final energy per atom: -4.967192343589743
  • 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.