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  1. Third-Parties
  2. MatprojStructure
  3. mp-1203665

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-1203665
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 54
  • Number of elements: 5
  • Element list: ['Cs', 'Ba', 'Ta', 'Br', 'O']
  • Chemical System: Ba-Br-Cs-O-Ta
  • Density: 5.634141032332141
  • Atomic Density: 0.03349069623727209
  • Unit Cell Volume: 1612.388097799619
  • Molar Volume: 17.98153349018139
  • Full Formula: Cs4 Ba2 Ta12 Br30 O6
  • Reduced Formula: Cs2BaTa6(Br5O)3
  • Formula Anonymous: AB2C3D6E15
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -312.78272812
  • Final energy per atom: -5.792272742962963
  • 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.