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  1. Third-Parties
  2. MatprojStructure
  3. mp-686174

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-686174
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 154
  • Number of elements: 3
  • Element list: ['Ti', 'Ga', 'S']
  • Chemical System: Ga-S-Ti
  • Density: 3.339842020776565
  • Atomic Density: 0.051002106851828065
  • Unit Cell Volume: 3019.4831058137
  • Molar Volume: 11.80763135431953
  • Full Formula: Ti48 Ga10 S96
  • Reduced Formula: Ti24Ga5S48
  • Formula Anonymous: A5B24C48
  • Spacegroup Number: 31
  • Spacegroup Symbol: Pmn2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -1045.74726725
  • Final energy per atom: -6.790566670454546
  • 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.