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Li2H4Pd5

Alexandria ALEX

Alex-ID: agm005667683 · Space group: P-1 (#2)

Basic Information

Formula
Li2H4Pd5
Alex-ID
agm005667683
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
117.24
ų
Cell a
5.3816
Å
Cell b
6.8949
Å
Cell c
4.8948
Å
α angle
112.07
°
β angle
89.23
°
γ angle
132.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2H4Pd5
Li
2.00 · 18.2%
H
4.00 · 36.4%
Pd
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0947
eV/atom
Formation energy
-0.2484
eV/atom
Corrected total energy
-45.4836
eV
Raw total energy
-45.4836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0640
eV
DOS at Fermi level
2.5414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_842_spg2

Decomposition

LiH2Pd3 LiH2Pd

Computed at

2023-06-21 15:09:24.107381

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: agm005667683).

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 agm005667683
data_agm005667683
_cell_length_a     5.38156
_cell_length_b     6.89489
_cell_length_c     4.89479
_cell_angle_alpha  112.06742
_cell_angle_beta   89.23239
_cell_angle_gamma  132.05559
_cell_volume       117.24355
_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 0.80843 0.73500 0.25557 1.00000
  Li2 Li 0.19157 0.26500 0.74443 1.00000
  H1 H 0.69603 0.32491 0.87188 1.00000
  H2 H 0.30397 0.67509 0.12812 1.00000
  H3 H 0.76622 0.57630 0.55061 1.00000
  H4 H 0.23378 0.42370 0.44939 1.00000
  Pd1 Pd 0.07533 0.65887 0.83207 1.00000
  Pd2 Pd 0.92467 0.34113 0.16793 1.00000
  Pd3 Pd 0.50000 0.00000 0.50000 1.00000
  Pd4 Pd 0.66710 0.77866 0.76750 1.00000
  Pd5 Pd 0.33290 0.22134 0.23250 1.00000
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