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  1. Third-Parties
  2. MatprojStructure
  3. mp-1213452

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-1213452
  • 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: 64
  • Number of elements: 6
  • Element list: ['H', 'Pb', 'C', 'S', 'I', 'N']
  • Chemical System: C-H-I-N-Pb-S
  • Density: 3.304991712876574
  • Atomic Density: 0.06644469576128527
  • Unit Cell Volume: 963.2070591448219
  • Molar Volume: 9.063388267493378
  • Full Formula: H20 Pb4 C8 S4 I4 N24
  • Reduced Formula: H5PbC2SIN6
  • Formula Anonymous: ABCD2E5F6
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -391.4320025
  • Final energy per atom: -6.1161250390625
  • 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.