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  1. Third-Parties
  2. MatprojStructure
  3. mp-556647

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-556647
  • 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: 48
  • Number of elements: 4
  • Element list: ['Ba', 'Re', 'Cl', 'O']
  • Chemical System: Ba-Cl-O-Re
  • Density: 5.936433867775583
  • Atomic Density: 0.0564214486116082
  • Unit Cell Volume: 850.7402979037379
  • Molar Volume: 10.673495467043006
  • Full Formula: Ba10 Re6 Cl2 O30
  • Reduced Formula: Ba5Re3ClO15
  • Formula Anonymous: AB3C5D15
  • Spacegroup Number: 185
  • Spacegroup Symbol: P6_3cm
  • Crystal System: hexagonal
  • Pointgroup: 6mm

Thermodynamics:

  • Final energy: -379.98948243
  • Final energy per atom: -7.9164475506250005
  • 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.