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LiY(AlGa2)2

Alexandria ALEX

Alex-ID: agm004792505 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LiY(AlGa2)2
Alex-ID
agm004792505
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
147.49
ų
Cell a
4.4791
Å
Cell b
4.4791
Å
Cell c
8.8742
Å
α angle
75.38
°
β angle
75.38
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiY(AlGa2)2
Li
1.00 · 12.5%
Y
1.00 · 12.5%
Al
2.00 · 25.0%
Ga
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1384
eV/atom
Formation energy
-0.2380
eV/atom
Corrected total energy
-29.8894
eV
Raw total energy
-29.8894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2378
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Al19Ga LiYGa4 LiAl19 YAl3

Computed at

2022-07-16 21:56:41.029179

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: agm004792505).

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 agm004792505
data_agm004792505
_cell_length_a     4.47909
_cell_length_b     4.47909
_cell_length_c     8.87423
_cell_angle_alpha  75.38249
_cell_angle_beta   75.38249
_cell_angle_gamma  60.00000
_cell_volume       147.49319
_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 0.75502 0.75502 0.73494 1.00000
  Al2 Al 0.24498 0.24498 0.26506 1.00000
  Ga1 Ga 0.39454 0.39454 0.81637 1.00000
  Ga2 Ga 0.86872 0.86872 0.39385 1.00000
  Ga3 Ga 0.13128 0.13128 0.60615 1.00000
  Ga4 Ga 0.60546 0.60546 0.18363 1.00000
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