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LiY2Al3

Alexandria ALEX

Alex-ID: agm003433489 · Space group: Fmmm (#69)

Basic Information

Formula
LiY2Al3
Alex-ID
agm003433489
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
259.83
ų
Cell a
5.8046
Å
Cell b
5.8046
Å
Cell c
8.7314
Å
α angle
104.25
°
β angle
104.25
°
γ angle
105.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiY2Al3
Li
2.00 · 16.7%
Y
4.00 · 33.3%
Al
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-0.3816
eV/atom
Corrected total energy
-56.7326
eV
Raw total energy
-56.7326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
7.8626
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_769_spg69

Decomposition

LiY4Al3 YAl2 Li

Computed at

2022-02-13 12:20:15.333846

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: agm003433489).

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 agm003433489
data_agm003433489
_cell_length_a     5.80458
_cell_length_b     5.80458
_cell_length_c     8.73142
_cell_angle_alpha  104.25230
_cell_angle_beta   104.25230
_cell_angle_gamma  105.03096
_cell_volume       259.83430
_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
  Li1 Li 0.66787 0.66787 0.33573 1.00000
  Li2 Li 0.33213 0.33213 0.66427 1.00000
  Y1 Y 0.25000 0.75000 0.50000 1.00000
  Y2 Y 0.74646 0.74646 0.00000 1.00000
  Y3 Y 0.75000 0.25000 0.50000 1.00000
  Y4 Y 0.25354 0.25354 1.00000 1.00000
  Al1 Al 0.33237 0.83532 0.16768 1.00000
  Al2 Al 0.16468 0.66763 0.83232 1.00000
  Al3 Al 0.66763 0.16468 0.83232 1.00000
  Al4 Al 0.83532 0.33237 0.16768 1.00000
  Al5 Al 0.16624 0.16624 0.33248 1.00000
  Al6 Al 0.83376 0.83376 0.66752 1.00000
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