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  1. Third-Parties
  2. MatprojStructure
  3. mp-1198156

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-1198156
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 45
  • Number of elements: 3
  • Element list: ['Zr', 'Tl', 'S']
  • Chemical System: S-Tl-Zr
  • Density: 6.736491716535584
  • Atomic Density: 0.03520799001560793
  • Unit Cell Volume: 1278.1189718598307
  • Molar Volume: 17.104471903480846
  • Full Formula: Zr5 Tl20 S20
  • Reduced Formula: Zr(TlS)4
  • Formula Anonymous: AB4C4
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -218.08654797
  • Final energy per atom: -4.846367732666667
  • 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.