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  1. Third-Parties
  2. MatprojStructure
  3. mp-738637

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-738637
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 178
  • Number of elements: 7
  • Element list: ['Na', 'Bi', 'H', 'C', 'I', 'N', 'O']
  • Chemical System: Bi-C-H-I-N-Na-O
  • Density: 2.4234584941968063
  • Atomic Density: 0.061395498295932584
  • Unit Cell Volume: 2899.235366443673
  • Molar Volume: 9.808765996120211
  • Full Formula: Na6 Bi4 H84 C36 I18 N12 O18
  • Reduced Formula: Na3Bi2H42C18I9(N2O3)3
  • Formula Anonymous: A2B3C6D9E9F18G42
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -920.99214571
  • Final energy per atom: -5.174113178146068
  • 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.