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  1. Third-Parties
  2. MatprojStructure
  3. mp-569702

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-569702
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 120
  • Number of elements: 3
  • Element list: ['K', 'P', 'Se']
  • Chemical System: K-P-Se
  • Density: 3.2783749332146126
  • Atomic Density: 0.03215947661347963
  • Unit Cell Volume: 3731.404010154259
  • Molar Volume: 18.725866817981185
  • Full Formula: K24 P24 Se72
  • Reduced Formula: KPSe3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 144
  • Spacegroup Symbol: P3_1
  • Crystal System: trigonal
  • Pointgroup: 3

Thermodynamics:

  • Final energy: -504.80001094
  • Final energy per atom: -4.206666757833333
  • 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.