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YAlO3

Alexandria ALEX

Alex-ID: agm003707232 · Space group: R-3 (#148)

Basic Information

Formula
YAlO3
Alex-ID
agm003707232
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
115.98
ų
Cell a
5.2570
Å
Cell b
5.2568
Å
Cell c
5.7184
Å
α angle
62.64
°
β angle
62.63
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YAlO3
Y
2.00 · 20.0%
Al
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1754
eV/atom
Formation energy
-3.5671
eV/atom
Corrected total energy
-85.8378
eV
Raw total energy
-81.6240
eV

Electronic Structure

Indirect band gap
4.7309
eV
Direct band gap
4.7694
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_20_spg148

Decomposition

Y3Al5O12 Y2O3

Computed at

2022-04-16 09:02:17.215140

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003707232).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003707232
data_agm003707232
_cell_length_a     5.25697
_cell_length_b     5.25681
_cell_length_c     5.71838
_cell_angle_alpha  62.63687
_cell_angle_beta   62.63210
_cell_angle_gamma  59.99704
_cell_volume       115.98369
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Y1 Y 0.36851 0.36852 0.89447 1.00000
  Y2 Y 0.63149 0.63148 0.10553 1.00000
  Al1 Al 0.84419 0.84419 0.46744 1.00000
  Al2 Al 0.15581 0.15581 0.53256 1.00000
  O1 O 0.80398 0.44004 0.72476 1.00000
  O2 O 0.03126 0.80400 0.72475 1.00000
  O3 O 0.44003 0.03124 0.72473 1.00000
  O4 O 0.19602 0.55996 0.27524 1.00000
  O5 O 0.96875 0.19600 0.27525 1.00000
  O6 O 0.55997 0.96877 0.27527 1.00000
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