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  1. Third-Parties
  2. MatprojStructure
  3. mp-621932

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-621932
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 42
  • Number of elements: 3
  • Element list: ['K', 'Zr', 'I']
  • Chemical System: I-K-Zr
  • Density: 4.732840352210869
  • Atomic Density: 0.025328475768494053
  • Unit Cell Volume: 1658.2126924606953
  • Molar Volume: 23.77616724765928
  • Full Formula: K2 Zr12 I28
  • Reduced Formula: K(Zr3I7)2
  • Formula Anonymous: AB6C14
  • Spacegroup Number: 64
  • Spacegroup Symbol: Cmce
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -178.70239838
  • Final energy per atom: -4.254819009047619
  • 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.