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LiAl4Pd

Alexandria ALEX

Alex-ID: agm003748720 · Space group: C2/m (#12)

Basic Information

Formula
LiAl4Pd
Alex-ID
agm003748720
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.57
ų
Cell a
4.2875
Å
Cell b
7.4679
Å
Cell c
6.6306
Å
α angle
101.23
°
β angle
108.84
°
γ angle
90.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAl4Pd
Li
2.00 · 16.7%
Al
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
-0.3922
eV/atom
Corrected total energy
-48.8837
eV
Raw total energy
-48.8837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
1.8951
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1874_spg12

Decomposition

Li(Al2Pd)2 LiAl19 LiAl2Pd

Computed at

2022-04-18 15:17:09.262825

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: agm003748720).

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 agm003748720
data_agm003748720
_cell_length_a     4.28747
_cell_length_b     7.46790
_cell_length_c     6.63056
_cell_angle_alpha  101.22864
_cell_angle_beta   108.83865
_cell_angle_gamma  90.21615
_cell_volume       196.57249
_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 0.64731 0.72047 0.79477 1.00000
  Li2 Li 0.35269 0.27953 0.20523 1.00000
  Al1 Al 0.70772 0.08399 0.91345 1.00000
  Al2 Al 0.79811 0.45146 0.09641 1.00000
  Al3 Al 0.29228 0.91601 0.08655 1.00000
  Al4 Al 0.20189 0.54854 0.90359 1.00000
  Al5 Al 0.06391 0.86311 0.62807 1.00000
  Al6 Al 0.42705 0.65099 0.35270 1.00000
  Al7 Al 0.93609 0.13689 0.37193 1.00000
  Al8 Al 0.57295 0.34901 0.64730 1.00000
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
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