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Li(Al2Pd)2

Alexandria ALEX

Alex-ID: agm005994889 · Space group: P1 (#1)

Basic Information

Formula
Li(Al2Pd)2
Alex-ID
agm005994889
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
229.22
ų
Cell a
7.1329
Å
Cell b
5.4661
Å
Cell c
7.1800
Å
α angle
106.46
°
β angle
114.53
°
γ angle
100.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Al2Pd)2
Li
2.00 · 14.3%
Al
8.00 · 57.1%
Pd
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1425
eV/atom
Formation energy
-0.5008
eV/atom
Corrected total energy
-61.5751
eV
Raw total energy
-61.5751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0822
eV
DOS at Fermi level
3.8448
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2828_spg1

Decomposition

Li(Al2Pd)2

Computed at

2023-10-13 18:21:59

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: agm005994889).

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 agm005994889
data_agm005994889
_cell_length_a     7.13286
_cell_length_b     5.46606
_cell_length_c     7.17998
_cell_angle_alpha  106.46386
_cell_angle_beta   114.53372
_cell_angle_gamma  100.56756
_cell_volume       229.21854
_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 0.74876 0.33885 0.57896 1.00000
  Li2 Li 0.91428 0.00793 0.91780 1.00000
  Al1 Al 0.16878 0.74877 0.77071 1.00000
  Al2 Al 0.81053 0.53587 0.02300 1.00000
  Al3 Al 0.09421 0.44456 0.35713 1.00000
  Al4 Al 0.53527 0.76443 0.47490 1.00000
  Al5 Al 0.22075 0.00991 0.37671 1.00000
  Al6 Al 0.59520 0.88715 0.12428 1.00000
  Al7 Al 0.14641 0.22695 0.72834 1.00000
  Al8 Al 0.49271 0.34552 0.14427 1.00000
  Pd1 Pd 0.18898 0.58932 0.07107 1.00000
  Pd2 Pd 0.50640 0.06278 0.79787 1.00000
  Pd3 Pd 0.86866 0.77255 0.43087 1.00000
  Pd4 Pd 0.45906 0.51542 0.70409 1.00000
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