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LiAl(H2Pd)2

Alexandria ALEX

Alex-ID: agm007482950 · Space group: Cm (#8)

Basic Information

Formula
LiAl(H2Pd)2
Alex-ID
agm007482950
Elements
4
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
75.24
ų
Cell a
4.5547
Å
Cell b
4.5547
Å
Cell c
4.5839
Å
α angle
64.46
°
β angle
115.54
°
γ angle
89.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAl(H2Pd)2
Li
1.00 · 12.5%
Al
1.00 · 12.5%
H
4.00 · 50.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1751
eV/atom
Formation energy
-0.2736
eV/atom
Corrected total energy
-31.1931
eV
Raw total energy
-31.1931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1852
eV
DOS at Fermi level
0.6411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_660_spg139

Decomposition

LiH3Pd LiH9 AlPd2 AlPd

Computed at

2025-04-28 16:38:23

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: agm007482950).

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 agm007482950
data_agm007482950
_cell_length_a     4.55474
_cell_length_b     4.55474
_cell_length_c     4.58387
_cell_angle_alpha  64.45909
_cell_angle_beta   115.54091
_cell_angle_gamma  89.67480
_cell_volume       75.24374
_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 0.00412 0.99588 0.01615 1.00000
  Al1 Al 0.43318 0.56682 0.96789 1.00000
  H1 H 0.05821 0.94179 0.61595 1.00000
  H2 H 0.89825 0.56706 0.28241 1.00000
  H3 H 0.43294 0.10175 0.28241 1.00000
  H4 H 0.62913 0.37087 0.81324 1.00000
  Pd1 Pd 0.74905 0.70078 0.51182 1.00000
  Pd2 Pd 0.29922 0.25095 0.51182 1.00000
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