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  1. Third-Parties
  2. MatprojStructure
  3. mp-1213422

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-1213422
  • 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: 96
  • Number of elements: 5
  • Element list: ['Cs', 'K', 'Zr', 'B', 'Cl']
  • Chemical System: B-Cl-Cs-K-Zr
  • Density: 3.1207496246813338
  • Atomic Density: 0.03574189972286478
  • Unit Cell Volume: 2685.9232649737123
  • Molar Volume: 16.848966637740077
  • Full Formula: Cs4 K4 Zr24 B4 Cl60
  • Reduced Formula: CsKZr6BCl15
  • Formula Anonymous: ABCD6E15
  • Spacegroup Number: 51
  • Spacegroup Symbol: Pmma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -561.57508793
  • Final energy per atom: -5.849740499270833
  • 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.