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  1. Third-Parties
  2. MatprojStructure
  3. mp-771827

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-771827
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 3
  • Element list: ['Ca', 'Pb', 'I']
  • Chemical System: Ca-I-Pb
  • Density: 4.61465656815453
  • Atomic Density: 0.022068810132820416
  • Unit Cell Volume: 1812.512761642395
  • Molar Volume: 27.28801744976708
  • Full Formula: Ca6 Pb6 I28
  • Reduced Formula: Ca3Pb3I14
  • Formula Anonymous: A3B3C14
  • Spacegroup Number: 11
  • Spacegroup Symbol: P12_1/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -125.8662219
  • Final energy per atom: -3.1466555475
  • 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.