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  1. Third-Parties
  2. MatprojStructure
  3. mp-1048666

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-1048666
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 27
  • Number of elements: 3
  • Element list: ['Ca', 'Ti', 'S']
  • Chemical System: Ca-S-Ti
  • Density: 2.9860218911267356
  • Atomic Density: 0.04777758455137852
  • Unit Cell Volume: 565.1185645637871
  • Molar Volume: 12.60453163663805
  • Full Formula: Ca3 Ti8 S16
  • Reduced Formula: Ca3(TiS2)8
  • Formula Anonymous: A3B8C16
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -184.36266099
  • Final energy per atom: -6.828246703333333
  • 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.