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  1. Third-Parties
  2. MatprojStructure
  3. mp-559378

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-559378
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 4
  • Element list: ['Ba', 'Ta', 'Cl', 'O']
  • Chemical System: Ba-Cl-O-Ta
  • Density: 5.28186484518172
  • Atomic Density: 0.04531677957649385
  • Unit Cell Volume: 794.4077301263806
  • Molar Volume: 13.288986587925434
  • Full Formula: Ba10 Ta4 Cl4 O18
  • Reduced Formula: Ba5Ta2Cl2O9
  • Formula Anonymous: A2B2C5D9
  • Spacegroup Number: 194
  • Spacegroup Symbol: P6_3/mmc
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -282.29533779
  • Final energy per atom: -7.841537160833334
  • 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.