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  1. Third-Parties
  2. MatprojStructure
  3. mp-1194995

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-1194995
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 126
  • Number of elements: 5
  • Element list: ['H', 'Pb', 'C', 'I', 'N']
  • Chemical System: C-H-I-N-Pb
  • Density: 3.1896971037538657
  • Atomic Density: 0.057542448352964806
  • Unit Cell Volume: 2189.687849691714
  • Molar Volume: 10.465562262940653
  • Full Formula: H72 Pb6 C20 I20 N8
  • Reduced Formula: H36Pb3C10(I5N2)2
  • Formula Anonymous: A3B4C10D10E36
  • Spacegroup Number: 41
  • Spacegroup Symbol: Aea2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -598.92195526
  • Final energy per atom: -4.753348851269841
  • 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.