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  1. Third-Parties
  2. MatprojStructure
  3. mp-1229338

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-1229338
  • 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: 144
  • Number of elements: 5
  • Element list: ['Ba', 'Ca', 'Re', 'Cl', 'O']
  • Chemical System: Ba-Ca-Cl-O-Re
  • Density: 5.8815313734315176
  • Atomic Density: 0.05838896281238231
  • Unit Cell Volume: 2466.2195227325137
  • Molar Volume: 10.313834104830011
  • Full Formula: Ba26 Ca4 Re18 Cl6 O90
  • Reduced Formula: Ba13Ca2Re9(ClO15)3
  • Formula Anonymous: A2B3C9D13E45
  • Spacegroup Number: 143
  • Spacegroup Symbol: P3
  • Crystal System: trigonal
  • Pointgroup: 3

Thermodynamics:

  • Final energy: -1138.8846972
  • Final energy per atom: -7.908921508333332
  • 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.