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  1. Third-Parties
  2. MatprojStructure
  3. mp-1018072

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-1018072
  • 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: 4
  • Number of elements: 3
  • Element list: ['K', 'Ti', 'S']
  • Chemical System: K-S-Ti
  • Density: 2.949823503487018
  • Atomic Density: 0.04702794160055043
  • Unit Cell Volume: 85.0558171134835
  • Molar Volume: 12.805452577855363
  • Full Formula: K1 Ti1 S2
  • Reduced Formula: KTiS2
  • Formula Anonymous: ABC2
  • Spacegroup Number: 160
  • Spacegroup Symbol: R3mH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -23.56820459
  • Final energy per atom: -5.8920511475
  • 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.