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Li(H3Pd2)2

Alexandria ALEX

Alex-ID: agm003661909 · Space group: I-42m (#121)

Basic Information

Formula
Li(H3Pd2)2
Alex-ID
agm003661909
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
95.43
ų
Cell a
5.0567
Å
Cell b
5.0567
Å
Cell c
5.0567
Å
α angle
95.76
°
β angle
116.73
°
γ angle
116.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(H3Pd2)2
Li
1.00 · 9.1%
H
6.00 · 54.5%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2166
eV/atom
Formation energy
-0.0374
eV/atom
Corrected total energy
-42.5353
eV
Raw total energy
-42.5353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6791
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

H4Pd HPd LiH2Pd

Computed at

2022-04-08 11:07:51.682444

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: agm003661909).

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 agm003661909
data_agm003661909
_cell_length_a     5.05673
_cell_length_b     5.05673
_cell_length_c     5.05673
_cell_angle_alpha  95.76190
_cell_angle_beta   116.73102
_cell_angle_gamma  116.73102
_cell_volume       95.42623
_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 0.00000 0.00000 1.00000
  H1 H 1.00000 0.80633 0.51136 1.00000
  H2 H 1.00000 0.51136 0.80633 1.00000
  H3 H 0.70503 0.19367 0.19367 1.00000
  H4 H 0.50000 0.00000 0.50000 1.00000
  H5 H 0.29497 0.48864 0.48864 1.00000
  H6 H 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 1.00000 0.15713 0.55296 1.00000
  Pd2 Pd 0.60417 0.44704 0.44704 1.00000
  Pd3 Pd 1.00000 0.55296 0.15713 1.00000
  Pd4 Pd 0.39583 0.84287 0.84287 1.00000
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