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  1. Third-Parties
  2. MatprojStructure
  3. mp-1194911

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-1194911
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 68
  • Number of elements: 4
  • Element list: ['Ba', 'P', 'Cl', 'O']
  • Chemical System: Ba-Cl-O-P
  • Density: 3.919151911622161
  • Atomic Density: 0.057289790134241035
  • Unit Cell Volume: 1186.9479682271985
  • Molar Volume: 10.511717263912056
  • Full Formula: Ba12 P12 Cl4 O40
  • Reduced Formula: Ba3P3ClO10
  • Formula Anonymous: AB3C3D10
  • Spacegroup Number: 29
  • Spacegroup Symbol: Pca2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -506.84291844
  • Final energy per atom: -7.45357233
  • 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.