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  1. Third-Parties
  2. MatprojStructure
  3. mp-1194474

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-1194474
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 3
  • Element list: ['Ba', 'Cl', 'O']
  • Chemical System: Ba-Cl-O
  • Density: 2.2292936773522967
  • Atomic Density: 0.04891691058981419
  • Unit Cell Volume: 572.3991900222404
  • Molar Volume: 12.310958904371143
  • Full Formula: Ba2 Cl4 O22
  • Reduced Formula: BaCl2O11
  • Formula Anonymous: AB2C11
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -130.49918924
  • Final energy per atom: -4.66068533
  • 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.