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Y6Al2O

Alexandria ALEX

Alex-ID: agm005776527 · Space group: Fm-3m (#225)

Basic Information

Formula
Y6Al2O
Alex-ID
agm005776527
Elements
3
Sites
18
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
440.55
ų
Cell a
6.7823
Å
Cell b
6.7819
Å
Cell c
9.5778
Å
α angle
90.00
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Al2O
Y
12.00 · 66.7%
Al
4.00 · 22.2%
O
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0668
eV/atom
Formation energy
-0.8802
eV/atom
Corrected total energy
-118.2981
eV
Raw total energy
-116.8935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
15.8017
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

Y2Al Y2O3 Y

Computed at

2023-07-09 03:14:14.583120

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: agm005776527).

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 agm005776527
data_agm005776527
_cell_length_a     6.78232
_cell_length_b     6.78186
_cell_length_c     9.57778
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99014
_cell_angle_gamma  90.00000
_cell_volume       440.54737
_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 0.00019 0.99999 0.25240 1.00000
  Y2 Y 0.75209 0.75286 0.49989 1.00000
  Y3 Y 0.74716 0.74788 0.00009 1.00000
  Y4 Y 0.75285 0.24788 0.49991 1.00000
  Y5 Y 0.74791 0.25286 0.00011 1.00000
  Y6 Y 0.49981 0.49999 0.24760 1.00000
  Y7 Y 0.99981 0.00001 0.74760 1.00000
  Y8 Y 0.24791 0.24714 0.50011 1.00000
  Y9 Y 0.25285 0.25212 0.99991 1.00000
  Y10 Y 0.24715 0.75212 0.50009 1.00000
  Y11 Y 0.25209 0.74714 0.99989 1.00000
  Y12 Y 0.50019 0.50001 0.75240 1.00000
  Al1 Al 0.00002 0.50008 0.75000 1.00000
  Al2 Al 0.49998 0.00008 0.75000 1.00000
  Al3 Al 0.50002 0.99992 0.25000 1.00000
  Al4 Al 0.99998 0.49992 0.25000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.00000 0.00000 0.50000 1.00000
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