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  1. Third-Parties
  2. MatprojStructure
  3. mp-1213638

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-1213638
  • 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: 184
  • Number of elements: 5
  • Element list: ['H', 'C', 'I', 'N', 'O']
  • Chemical System: C-H-I-N-O
  • Density: 2.5228432503535996
  • Atomic Density: 0.06057673277112509
  • Unit Cell Volume: 3037.4698598420723
  • Molar Volume: 9.941342962079583
  • Full Formula: H48 C64 I24 N8 O40
  • Reduced Formula: H6C8I3NO5
  • Formula Anonymous: AB3C5D6E8
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -1165.42015049
  • Final energy per atom: -6.333805165706521
  • 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.