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LiH5Pd8

Alexandria ALEX

Alex-ID: agm006115487 · Space group: Cm (#8)

Basic Information

Formula
LiH5Pd8
Alex-ID
agm006115487
Elements
3
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
153.70
ų
Cell a
2.8982
Å
Cell b
7.0291
Å
Cell c
7.6834
Å
α angle
91.03
°
β angle
100.83
°
γ angle
90.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiH5Pd8
Li
1.00 · 7.1%
H
5.00 · 35.7%
Pd
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0392
eV/atom
Formation energy
-0.1728
eV/atom
Corrected total energy
-62.0743
eV
Raw total energy
-62.0743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0517
eV
DOS at Fermi level
3.2255
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_94_spg8

Decomposition

LiH2Pd3 LiPd7 HPd

Computed at

2023-07-10 10:54:29.466369

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: agm006115487).

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 agm006115487
data_agm006115487
_cell_length_a     2.89816
_cell_length_b     7.02913
_cell_length_c     7.68345
_cell_angle_alpha  91.03196
_cell_angle_beta   100.83496
_cell_angle_gamma  90.29258
_cell_volume       153.70268
_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 0.49592 0.48985 0.99308 1.00000
  H1 H 0.30454 0.64554 0.60177 1.00000
  H2 H 0.69103 0.35516 0.39047 1.00000
  H3 H 0.37563 0.07659 0.75089 1.00000
  H4 H 0.61458 0.88153 0.23113 1.00000
  H5 H 0.04270 0.08129 0.08673 1.00000
  Pd1 Pd 0.26865 0.17018 0.53627 1.00000
  Pd2 Pd 0.72757 0.82890 0.45400 1.00000
  Pd3 Pd 0.16186 0.50402 0.32359 1.00000
  Pd4 Pd 0.83269 0.49328 0.66638 1.00000
  Pd5 Pd 0.04910 0.81366 0.10054 1.00000
  Pd6 Pd 0.93787 0.17102 0.87199 1.00000
  Pd7 Pd 0.39180 0.81892 0.78293 1.00000
  Pd8 Pd 0.60606 0.17007 0.21023 1.00000
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