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  1. Third-Parties
  2. MatprojStructure
  3. mp-698325

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-698325
  • 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: 56
  • Number of elements: 4
  • Element list: ['Ba', 'H', 'C', 'O']
  • Chemical System: Ba-C-H-O
  • Density: 2.4922832390664427
  • Atomic Density: 0.07685958986708832
  • Unit Cell Volume: 728.6013378010425
  • Molar Volume: 7.835249668146763
  • Full Formula: Ba4 H16 C12 O24
  • Reduced Formula: BaH4(CO2)3
  • Formula Anonymous: AB3C4D6
  • Spacegroup Number: 82
  • Spacegroup Symbol: I-4
  • Crystal System: tetragonal
  • Pointgroup: -4

Thermodynamics:

  • Final energy: -379.24260253
  • Final energy per atom: -6.772189330892857
  • 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.