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  1. Third-Parties
  2. MatprojStructure
  3. mp-995203

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-995203
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 5
  • Element list: ['H', 'Pb', 'C', 'I', 'N']
  • Chemical System: C-H-I-N-Pb
  • Density: 4.0206631152963235
  • Atomic Density: 0.04686549844541609
  • Unit Cell Volume: 1024.2076067089151
  • Molar Volume: 12.84983828138293
  • Full Formula: H24 Pb4 C4 I12 N4
  • Reduced Formula: H6PbCI3N
  • Formula Anonymous: ABCD3E6
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -209.69631026
  • Final energy per atom: -4.368673130416666
  • 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.