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  1. Third-Parties
  2. MatprojStructure
  3. mp-560977

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-560977
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 16
  • Number of elements: 4
  • Element list: ['K', 'Ti', 'P', 'S']
  • Chemical System: K-P-S-Ti
  • Density: 2.202740490524101
  • Atomic Density: 0.03813705068754946
  • Unit Cell Volume: 419.53952158192175
  • Molar Volume: 15.790787833433694
  • Full Formula: K2 Ti2 P2 S10
  • Reduced Formula: KTiPS5
  • Formula Anonymous: ABCD5
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -90.09593196
  • Final energy per atom: -5.6309957475
  • 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.