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LiH8Pd5

Alexandria ALEX

Alex-ID: agm006115514 · Space group: Pm (#6)

Basic Information

Formula
LiH8Pd5
Alex-ID
agm006115514
Elements
3
Sites
14
Space group
Pm (#6)
Crystal system
monoclinic
Volume
154.08
ų
Cell a
2.9072
Å
Cell b
6.9806
Å
Cell c
9.8363
Å
α angle
61.29
°
β angle
90.00
°
γ angle
65.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiH8Pd5
Li
1.00 · 7.1%
H
8.00 · 57.1%
Pd
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0870
eV/atom
Formation energy
-0.1399
eV/atom
Corrected total energy
-55.7546
eV
Raw total energy
-55.7546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0831
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_100_spg6

Decomposition

H4Pd HPd LiH2Pd

Computed at

2023-07-10 12:12:33.858137

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: agm006115514).

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 agm006115514
data_agm006115514
_cell_length_a     2.90720
_cell_length_b     6.98056
_cell_length_c     9.83631
_cell_angle_alpha  61.29485
_cell_angle_beta   89.99752
_cell_angle_gamma  65.38453
_cell_volume       154.08473
_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 0.85283 0.61201 0.24422 1.00000
  H1 H 0.43504 0.02891 0.59368 1.00000
  H2 H 0.65565 0.80841 0.46961 1.00000
  H3 H 0.20424 0.25966 0.32085 1.00000
  H4 H 0.02693 0.43728 0.51620 1.00000
  H5 H 0.06712 0.89733 0.21403 1.00000
  H6 H 0.68126 0.28307 0.76430 1.00000
  H7 H 0.52903 0.93558 0.93068 1.00000
  H8 H 0.25833 0.20602 0.03537 1.00000
  Pd1 Pd 0.34744 0.61674 0.49761 1.00000
  Pd2 Pd 0.81212 0.15196 0.45863 1.00000
  Pd3 Pd 0.29857 0.16576 0.71629 1.00000
  Pd4 Pd 0.42606 0.03827 0.24737 1.00000
  Pd5 Pd 0.90538 0.05900 0.99116 1.00000
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