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  1. Third-Parties
  2. MatprojStructure
  3. mp-694012

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-694012
  • 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: 104
  • Number of elements: 5
  • Element list: ['Ca', 'Y', 'Al', 'B', 'O']
  • Chemical System: Al-B-Ca-O-Y
  • Density: 3.3940123228972747
  • Atomic Density: 0.0926917278368221
  • Unit Cell Volume: 1121.9987201348258
  • Molar Volume: 6.496955985761314
  • Full Formula: Ca12 Y4 Al12 B16 O60
  • Reduced Formula: Ca3YAl3B4O15
  • Formula Anonymous: AB3C3D4E15
  • Spacegroup Number: 6
  • Spacegroup Symbol: P1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -844.86360841
  • Final energy per atom: -8.123688542403846
  • 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.