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Li3(H2Pd)2

Alexandria ALEX

Alex-ID: agm005652408 · Space group: Pnnm (#58)

Basic Information

Formula
Li3(H2Pd)2
Alex-ID
agm005652408
Elements
3
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
193.65
ų
Cell a
2.9218
Å
Cell b
6.3214
Å
Cell c
10.4845
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(H2Pd)2
Li
6.00 · 33.3%
H
8.00 · 44.4%
Pd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1443
eV/atom
Formation energy
-0.3197
eV/atom
Corrected total energy
-63.9267
eV
Raw total energy
-63.9267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8253
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_167_spg58

Decomposition

Li2H2Pd LiH2Pd

Computed at

2023-06-27 04:03:54.508883

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: agm005652408).

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 agm005652408
data_agm005652408
_cell_length_a     2.92176
_cell_length_b     6.32144
_cell_length_c     10.48450
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.64558
_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 0.39432 0.79152 1.00000
  Li2 Li 0.50000 0.89432 0.70848 1.00000
  Li3 Li 0.00000 0.60568 0.20848 1.00000
  Li4 Li 0.50000 0.10568 0.29152 1.00000
  Li5 Li 0.00000 0.00000 0.00000 1.00000
  Li6 Li 0.50000 0.50000 0.50000 1.00000
  H1 H 0.50000 0.38392 0.90695 1.00000
  H2 H 0.50000 0.61608 0.09305 1.00000
  H3 H 0.00000 0.21142 0.15416 1.00000
  H4 H 0.00000 0.11608 0.40695 1.00000
  H5 H 0.50000 0.71142 0.34584 1.00000
  H6 H 0.00000 0.78858 0.84584 1.00000
  H7 H 0.00000 0.88392 0.59305 1.00000
  H8 H 0.50000 0.28858 0.65416 1.00000
  Pd1 Pd 0.00000 0.81939 0.42503 1.00000
  Pd2 Pd 0.50000 0.31939 0.07497 1.00000
  Pd3 Pd 0.00000 0.18061 0.57497 1.00000
  Pd4 Pd 0.50000 0.68061 0.92503 1.00000
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