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  1. Third-Parties
  2. MatprojStructure
  3. mp-697210

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-697210
  • 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: 80
  • Number of elements: 6
  • Element list: ['Ca', 'Y', 'Al', 'Cr', 'Si', 'O']
  • Chemical System: Al-Ca-Cr-O-Si-Y
  • Density: 3.5648123517647234
  • Atomic Density: 0.08859423831516905
  • Unit Cell Volume: 902.9932591711492
  • Molar Volume: 6.797440640074778
  • Full Formula: Ca11 Y1 Al15 Cr4 Si1 O48
  • Reduced Formula: Ca11YAl15Cr4SiO48
  • Formula Anonymous: ABC4D11E15F48
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -614.19082053
  • Final energy per atom: -7.677385256625
  • 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.