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Li3H3Pd5

Alexandria ALEX

Alex-ID: agm005687169 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Li3H3Pd5
Alex-ID
agm005687169
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
128.94
ų
Cell a
2.8245
Å
Cell b
7.2602
Å
Cell c
7.2602
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3H3Pd5
Li
3.00 · 27.3%
H
3.00 · 27.3%
Pd
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1228
eV/atom
Formation energy
-0.2639
eV/atom
Corrected total energy
-44.3273
eV
Raw total energy
-44.3273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3873
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_64_spg189

Decomposition

LiHPd LiPd3 LiH2Pd

Computed at

2023-06-22 22:28:04.721734

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: agm005687169).

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 agm005687169
data_agm005687169
_cell_length_a     2.82450
_cell_length_b     7.26022
_cell_length_c     7.26023
_cell_angle_alpha  120.00016
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       128.93545
_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 0.00000 0.62032 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.62032 1.00000
  Li3 Li 0.00000 0.37968 0.37968 1.00000
  H1 H 0.50000 0.81127 1.00000 1.00000
  H2 H 0.50000 0.18873 0.18873 1.00000
  H3 H 0.50000 1.00000 0.81127 1.00000
  Pd1 Pd 0.50000 0.66667 0.33333 1.00000
  Pd2 Pd 0.50000 0.33333 0.66667 1.00000
  Pd3 Pd 0.50000 0.26520 0.00000 1.00000
  Pd4 Pd 0.50000 0.73479 0.73479 1.00000
  Pd5 Pd 0.50000 0.00000 0.26520 1.00000
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