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  1. Third-Parties
  2. MatprojStructure
  3. mp-1201642

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-1201642
  • 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: 136
  • Number of elements: 6
  • Element list: ['Be', 'As', 'H', 'C', 'N', 'O']
  • Chemical System: As-Be-C-H-N-O
  • Density: 2.4176717807922987
  • Atomic Density: 0.09117739000960053
  • Unit Cell Volume: 1491.597861988371
  • Molar Volume: 6.604861972212517
  • Full Formula: Be12 As12 H36 C20 N4 O52
  • Reduced Formula: Be3As3H9C5NO13
  • Formula Anonymous: AB3C3D5E9F13
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -873.3861450900001
  • Final energy per atom: -6.421956949191177
  • 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.