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  1. Third-Parties
  2. MatprojStructure
  3. mp-782047

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-782047
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 94
  • Number of elements: 3
  • Element list: ['Ca', 'La', 'Cl']
  • Chemical System: Ca-Cl-La
  • Density: 3.1332468021491637
  • Atomic Density: 0.03985460780658286
  • Unit Cell Volume: 2358.5729523719924
  • Molar Volume: 15.110274799907357
  • Full Formula: Ca18 La10 Cl66
  • Reduced Formula: Ca9La5Cl33
  • Formula Anonymous: A5B9C33
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -475.57416026
  • Final energy per atom: -5.059299577234042
  • 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.