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  1. Third-Parties
  2. MatprojStructure
  3. mp-680247

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-680247
  • 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: 88
  • Number of elements: 4
  • Element list: ['K', 'P', 'S', 'N']
  • Chemical System: K-N-P-S
  • Density: 1.721050925313463
  • Atomic Density: 0.03841423269548573
  • Unit Cell Volume: 2290.8175909066476
  • Molar Volume: 15.676847713549918
  • Full Formula: K12 P24 S24 N28
  • Reduced Formula: K3P6S6N7
  • Formula Anonymous: A3B6C6D7
  • Spacegroup Number: 167
  • Spacegroup Symbol: R-3cH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -546.59418093
  • Final energy per atom: -6.211297510568182
  • 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.