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LiY(AlCu2)2

Alexandria ALEX

Alex-ID: agm004792306 · Space group: R-3m (#166)

Basic Information

Formula
LiY(AlCu2)2
Alex-ID
agm004792306
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
122.53
ų
Cell a
4.2261
Å
Cell b
4.2261
Å
Cell c
8.2891
Å
α angle
75.23
°
β angle
75.23
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiY(AlCu2)2
Li
1.00 · 12.5%
Y
1.00 · 12.5%
Al
2.00 · 25.0%
Cu
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
-0.2403
eV/atom
Corrected total energy
-34.4298
eV
Raw total energy
-34.4298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0810
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

YAl2Cu3 Li4Cu3 Li6Cu7

Computed at

2022-07-16 22:05:00.850307

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: agm004792306).

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 agm004792306
data_agm004792306
_cell_length_a     4.22612
_cell_length_b     4.22612
_cell_length_c     8.28908
_cell_angle_alpha  75.23111
_cell_angle_beta   75.23111
_cell_angle_gamma  60.00000
_cell_volume       122.52903
_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 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.75990 0.75990 0.72031 1.00000
  Al2 Al 0.24010 0.24010 0.27969 1.00000
  Cu1 Cu 0.40144 0.40144 0.79567 1.00000
  Cu2 Cu 0.87100 0.87100 0.38701 1.00000
  Cu3 Cu 0.12900 0.12900 0.61299 1.00000
  Cu4 Cu 0.59856 0.59856 0.20433 1.00000
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