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  1. Third-Parties
  2. MatprojStructure
  3. mp-1045350

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-1045350
  • 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: 14
  • Number of elements: 3
  • Element list: ['Ti', 'Zn', 'S']
  • Chemical System: S-Ti-Zn
  • Density: 3.830893269132039
  • Atomic Density: 0.05580151193268758
  • Unit Cell Volume: 250.88925936071345
  • Molar Volume: 10.792074536016885
  • Full Formula: Ti4 Zn2 S8
  • Reduced Formula: Ti2ZnS4
  • Formula Anonymous: AB2C4
  • Spacegroup Number: 74
  • Spacegroup Symbol: Imma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -86.07412075
  • Final energy per atom: -6.148151482142858
  • 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.