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  1. Third-Parties
  2. MatprojStructure
  3. mp-1048690

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-1048690
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 15
  • Number of elements: 3
  • Element list: ['Ca', 'Ti', 'S']
  • Chemical System: Ca-S-Ti
  • Density: 3.2194843140007254
  • Atomic Density: 0.051181196047208354
  • Unit Cell Volume: 293.0763866120742
  • Molar Volume: 11.766315024067268
  • Full Formula: Ca3 Ti4 S8
  • Reduced Formula: Ca3(TiS2)4
  • Formula Anonymous: A3B4C8
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -98.30411896
  • Final energy per atom: -6.553607930666667
  • 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.