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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227044

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-1227044
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 7
  • Number of elements: 4
  • Element list: ['Ca', 'Y', 'Al', 'O']
  • Chemical System: Al-Ca-O-Y
  • Density: 4.531630755352519
  • Atomic Density: 0.08684680511454104
  • Unit Cell Volume: 80.60169848237707
  • Molar Volume: 6.934211053656474
  • Full Formula: Ca1 Y1 Al1 O4
  • Reduced Formula: CaYAlO4
  • Formula Anonymous: ABCD4
  • Spacegroup Number: 107
  • Spacegroup Symbol: I4mm
  • Crystal System: tetragonal
  • Pointgroup: 4mm

Thermodynamics:

  • Final energy: -57.08727212
  • Final energy per atom: -8.155324588571428
  • 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.