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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228940

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-1228940
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 47
  • Number of elements: 4
  • Element list: ['Ba', 'Re', 'C', 'O']
  • Chemical System: Ba-C-O-Re
  • Density: 5.849456308805376
  • Atomic Density: 0.05551152076453271
  • Unit Cell Volume: 846.6710937241901
  • Molar Volume: 10.848452135808989
  • Full Formula: Ba10 Re6 C1 O30
  • Reduced Formula: Ba10Re6CO30
  • Formula Anonymous: AB6C10D30
  • Spacegroup Number: 157
  • Spacegroup Symbol: P31m
  • Crystal System: trigonal
  • Pointgroup: 31m

Thermodynamics:

  • Final energy: -372.4970339
  • Final energy per atom: -7.9254688063829795
  • 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.