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LiAl3Pd2

Alexandria ALEX

Alex-ID: agm005679663 · Space group: Imma (#74)

Basic Information

Formula
LiAl3Pd2
Alex-ID
agm005679663
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
174.59
ų
Cell a
4.3411
Å
Cell b
7.5249
Å
Cell c
7.5249
Å
α angle
119.84
°
β angle
106.72
°
γ angle
106.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAl3Pd2
Li
2.00 · 16.7%
Al
6.00 · 50.0%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0791
eV/atom
Formation energy
-0.6430
eV/atom
Corrected total energy
-54.7887
eV
Raw total energy
-54.7887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0697
eV
DOS at Fermi level
5.8254
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_936_spg15

Decomposition

LiAl2Pd AlPd

Computed at

2023-08-22 10:09:05.929392

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: agm005679663).

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 agm005679663
data_agm005679663
_cell_length_a     4.34113
_cell_length_b     7.52487
_cell_length_c     7.52487
_cell_angle_alpha  119.83637
_cell_angle_beta   106.72382
_cell_angle_gamma  106.72382
_cell_volume       174.58841
_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 0.25000 0.41631 0.58369 1.00000
  Li2 Li 0.75000 0.58369 0.41631 1.00000
  Al1 Al 0.50905 0.84253 0.67554 1.00000
  Al2 Al 0.00905 0.67554 0.84253 1.00000
  Al3 Al 0.50000 0.50000 0.00000 1.00000
  Al4 Al 0.49095 0.15747 0.32446 1.00000
  Al5 Al 0.00000 0.00000 0.50000 1.00000
  Al6 Al 0.99095 0.32446 0.15747 1.00000
  Pd1 Pd 0.25000 0.08680 0.91320 1.00000
  Pd2 Pd 0.25000 0.73857 0.26143 1.00000
  Pd3 Pd 0.75000 0.91320 0.08680 1.00000
  Pd4 Pd 0.75000 0.26143 0.73857 1.00000
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