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  1. Third-Parties
  2. MatprojStructure
  3. mp-1191338

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-1191338
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 4
  • Element list: ['Tl', 'Hg', 'As', 'S']
  • Chemical System: As-Hg-S-Tl
  • Density: 5.285519003917626
  • Atomic Density: 0.03315122112945923
  • Unit Cell Volume: 723.955232486831
  • Molar Volume: 18.16566797489259
  • Full Formula: Tl4 Hg4 As4 S12
  • Reduced Formula: TlHgAsS3
  • Formula Anonymous: ABCD3
  • Spacegroup Number: 121
  • Spacegroup Symbol: I-42m
  • Crystal System: tetragonal
  • Pointgroup: -42m

Thermodynamics:

  • Final energy: -87.97614021
  • Final energy per atom: -3.6656725087499997
  • 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.