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  1. Third-Parties
  2. MatprojStructure
  3. mp-1201870

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-1201870
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 174
  • Number of elements: 6
  • Element list: ['Be', 'H', 'C', 'I', 'N', 'O']
  • Chemical System: Be-C-H-I-N-O
  • Density: 1.8349038783584835
  • Atomic Density: 0.07783707604547282
  • Unit Cell Volume: 2235.438544715481
  • Molar Volume: 7.736853779658724
  • Full Formula: Be2 H96 C40 I12 N16 O8
  • Reduced Formula: BeH48C20I6(N2O)4
  • Formula Anonymous: AB4C6D8E20F48
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -946.32412577
  • Final energy per atom: -5.438644400977012
  • 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.