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  1. Third-Parties
  2. MatprojStructure
  3. mp-642661

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-642661
  • 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: 24
  • Number of elements: 4
  • Element list: ['Ba', 'H', 'Cl', 'O']
  • Chemical System: Ba-Cl-H-O
  • Density: 3.1904457225306064
  • Atomic Density: 0.050952820242060416
  • Unit Cell Volume: 471.0239764155103
  • Molar Volume: 11.819052863788013
  • Full Formula: Ba4 H8 Cl8 O4
  • Reduced Formula: BaH2Cl2O
  • Formula Anonymous: ABC2D2
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -119.68813702
  • Final energy per atom: -4.987005709166667
  • 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.