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  1. Third-Parties
  2. MatprojStructure
  3. mp-685503

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-685503
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 164
  • Number of elements: 3
  • Element list: ['K', 'Zr', 'I']
  • Chemical System: I-K-Zr
  • Density: 4.556725902525909
  • Atomic Density: 0.024003931768426922
  • Unit Cell Volume: 6832.214054853881
  • Molar Volume: 25.088143134622218
  • Full Formula: K4 Zr48 I112
  • Reduced Formula: K(Zr3I7)4
  • Formula Anonymous: AB12C28
  • Spacegroup Number: 39
  • Spacegroup Symbol: Aem2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -744.72735347
  • Final energy per atom: -4.541020447987805
  • 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.