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  1. Third-Parties
  2. MatprojStructure
  3. mp-998421

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-998421
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 10
  • Number of elements: 3
  • Element list: ['K', 'Ca', 'Cl']
  • Chemical System: Ca-Cl-K
  • Density: 1.9255398438667393
  • Atomic Density: 0.031249772907800327
  • Unit Cell Volume: 320.0023254410235
  • Molar Volume: 19.27099047333173
  • Full Formula: K2 Ca2 Cl6
  • Reduced Formula: KCaCl3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -43.39138677
  • Final energy per atom: -4.339138676999999
  • 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.