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  1. Third-Parties
  2. MatprojStructure
  3. mp-569806

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-569806
  • 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: 78
  • Number of elements: 4
  • Element list: ['K', 'Na', 'Ti', 'Se']
  • Chemical System: K-Na-Se-Ti
  • Density: 3.875246288956493
  • Atomic Density: 0.034506852397167415
  • Unit Cell Volume: 2260.4206000082127
  • Molar Volume: 17.452014141093738
  • Full Formula: K10 Na2 Ti12 Se54
  • Reduced Formula: K5Na(Ti2Se9)3
  • Formula Anonymous: AB5C6D27
  • Spacegroup Number: 159
  • Spacegroup Symbol: P31c
  • Crystal System: trigonal
  • Pointgroup: 31m

Thermodynamics:

  • Final energy: -390.54121811
  • Final energy per atom: -5.006938693717949
  • 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.