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  1. Third-Parties
  2. MatprojStructure
  3. mp-977013

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-977013
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 5
  • Element list: ['H', 'Pb', 'C', 'I', 'N']
  • Chemical System: C-H-I-N-Pb
  • Density: 3.8265885501092654
  • Atomic Density: 0.04460333397844893
  • Unit Cell Volume: 269.0381845849923
  • Molar Volume: 13.501548478214048
  • Full Formula: H6 Pb1 C1 I3 N1
  • Reduced Formula: H6PbCI3N
  • Formula Anonymous: ABCD3E6
  • Spacegroup Number: 6
  • Spacegroup Symbol: P1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -52.48761003
  • Final energy per atom: -4.3739675025
  • 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.