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  1. Third-Parties
  2. MatprojStructure
  3. mp-640578

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-640578
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 30
  • Number of elements: 3
  • Element list: ['K', 'Ti', 'I']
  • Chemical System: I-K-Ti
  • Density: 3.908629323269728
  • Atomic Density: 0.025165049710653052
  • Unit Cell Volume: 1192.1295743477185
  • Molar Volume: 23.93057366960282
  • Full Formula: K6 Ti6 I18
  • Reduced Formula: KTiI3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 173
  • Spacegroup Symbol: P6_3
  • Crystal System: hexagonal
  • Pointgroup: 6

Thermodynamics:

  • Final energy: -117.53353407
  • Final energy per atom: -3.917784469
  • 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.