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  1. Third-Parties
  2. MatprojStructure
  3. mp-570066

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-570066
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 92
  • Number of elements: 4
  • Element list: ['K', 'Zr', 'C', 'Cl']
  • Chemical System: C-Cl-K-Zr
  • Density: 2.8365588972820257
  • Atomic Density: 0.03476136299868854
  • Unit Cell Volume: 2646.6165899038806
  • Molar Volume: 17.32423656755692
  • Full Formula: K4 Zr24 C4 Cl60
  • Reduced Formula: KZr6CCl15
  • Formula Anonymous: ABC6D15
  • Spacegroup Number: 51
  • Spacegroup Symbol: Pmma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -559.7532197
  • Final energy per atom: -6.084274127173914
  • 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.