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  1. Third-Parties
  2. MatprojStructure
  3. mp-1105094

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-1105094
  • 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: 20
  • Number of elements: 3
  • Element list: ['Tl', 'Hg', 'Cl']
  • Chemical System: Cl-Hg-Tl
  • Density: 5.614203030128575
  • Atomic Density: 0.033060224157887785
  • Unit Cell Volume: 604.9565757474827
  • Molar Volume: 18.215668264194715
  • Full Formula: Tl4 Hg4 Cl12
  • Reduced Formula: TlHgCl3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -55.75099216
  • Final energy per atom: -2.787549608
  • 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.