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  1. Third-Parties
  2. MatprojStructure
  3. mp-23063

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-23063
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 3
  • Element list: ['Ba', 'Cl', 'O']
  • Chemical System: Ba-Cl-O
  • Density: 3.7783384872384356
  • Atomic Density: 0.032169971364215566
  • Unit Cell Volume: 683.8675655295054
  • Molar Volume: 18.71975791280548
  • Full Formula: Ba8 Cl12 O2
  • Reduced Formula: Ba4Cl6O
  • Formula Anonymous: AB4C6
  • Spacegroup Number: 186
  • Spacegroup Symbol: P6_3mc
  • Crystal System: hexagonal
  • Pointgroup: 6mm

Thermodynamics:

  • Final energy: -113.28366402
  • Final energy per atom: -5.149257455454546
  • 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.