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  1. Third-Parties
  2. MatprojStructure
  3. mp-558595

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-558595
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 23
  • Number of elements: 4
  • Element list: ['Ba', 'Ru', 'Cl', 'O']
  • Chemical System: Ba-Cl-O-Ru
  • Density: 5.056756224700095
  • Atomic Density: 0.050386458664371594
  • Unit Cell Volume: 456.4718499707415
  • Molar Volume: 11.951903189136555
  • Full Formula: Ba6 Ru3 Cl2 O12
  • Reduced Formula: Ba6Ru3(ClO6)2
  • Formula Anonymous: A2B3C6D12
  • Spacegroup Number: 164
  • Spacegroup Symbol: P-3m1
  • Crystal System: trigonal
  • Pointgroup: -3m1

Thermodynamics:

  • Final energy: -158.26963482000002
  • Final energy per atom: -6.881288470434783
  • 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.