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  1. Third-Parties
  2. MatprojStructure
  3. mp-1214846

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-1214846
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 72
  • Number of elements: 5
  • Element list: ['Ba', 'H', 'C', 'N', 'O']
  • Chemical System: Ba-C-H-N-O
  • Density: 2.502714221107208
  • Atomic Density: 0.08941094685234059
  • Unit Cell Volume: 805.2705237414135
  • Molar Volume: 6.735350616457936
  • Full Formula: Ba4 H24 C8 N16 O20
  • Reduced Formula: BaH6C2N4O5
  • Formula Anonymous: AB2C4D5E6
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -479.93548253
  • Final energy per atom: -6.665770590694445
  • 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.