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  1. Third-Parties
  2. MatprojStructure
  3. mp-556567

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-556567
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 148
  • Number of elements: 6
  • Element list: ['Ba', 'H', 'C', 'S', 'N', 'O']
  • Chemical System: Ba-C-H-N-O-S
  • Density: 2.1623670681942686
  • Atomic Density: 0.09305720263074148
  • Unit Cell Volume: 1590.4196109061647
  • Molar Volume: 6.471439705636051
  • Full Formula: Ba4 H64 C16 S16 N8 O40
  • Reduced Formula: BaH16C4S4(NO5)2
  • Formula Anonymous: AB2C4D4E10F16
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -840.5374966200001
  • Final energy per atom: -5.679307409594595
  • 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.