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  1. Third-Parties
  2. MatprojStructure
  3. mp-685416

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-685416
  • 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: 133
  • Number of elements: 3
  • Element list: ['K', 'Zr', 'Se']
  • Chemical System: K-Se-Zr
  • Density: 3.1800094535223185
  • Atomic Density: 0.026081063642737382
  • Unit Cell Volume: 5099.4852749050215
  • Molar Volume: 23.090088818816042
  • Full Formula: K24 Zr18 Se91
  • Reduced Formula: K24Zr18Se91
  • Formula Anonymous: A18B24C91
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -641.0704648
  • Final energy per atom: -4.820078682706766
  • 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.