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  1. Third-Parties
  2. MatprojStructure
  3. mp-728512

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-728512
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 78
  • Number of elements: 6
  • Element list: ['Ca', 'Ce', 'Ti', 'Si', 'B', 'O']
  • Chemical System: B-Ca-Ce-O-Si-Ti
  • Density: 3.8744280199219263
  • Atomic Density: 0.08851917196189141
  • Unit Cell Volume: 881.1650433600979
  • Molar Volume: 6.803205030648735
  • Full Formula: Ca8 Ce4 Ti2 Si8 B8 O48
  • Reduced Formula: Ca4Ce2TiSi4(BO6)4
  • Formula Anonymous: AB2C4D4E4F24
  • Spacegroup Number: 13
  • Spacegroup Symbol: P12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -651.81071182
  • Final energy per atom: -8.356547587435898
  • 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.