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Li(PdCl)2

Alexandria ALEX

Alex-ID: agm002990366 · Space group: P4/mbm (#127)

Basic Information

Formula
Li(PdCl)2
Alex-ID
agm002990366
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
212.47
ų
Cell a
6.9040
Å
Cell b
6.9040
Å
Cell c
4.4576
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(PdCl)2
Li
2.00 · 20.0%
Pd
4.00 · 40.0%
Cl
4.00 · 40.0%

Energy & Stability

Energy above hull
0.5538
eV/atom
Formation energy
-0.5565
eV/atom
Corrected total energy
-35.1792
eV
Raw total energy
-35.1792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_124_spg127

Decomposition

PdCl2 Pd LiCl

Computed at

2023-03-26 04:07:29.396626

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: agm002990366).

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 agm002990366
data_agm002990366
_cell_length_a     6.90395
_cell_length_b     6.90395
_cell_length_c     4.45764
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.47147
_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
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.36345 0.86345 0.00000 1.00000
  Pd2 Pd 0.86345 0.63655 0.00000 1.00000
  Pd3 Pd 0.63655 0.13655 0.00000 1.00000
  Pd4 Pd 0.13655 0.36345 0.00000 1.00000
  Cl1 Cl 0.30534 0.80534 0.50000 1.00000
  Cl2 Cl 0.80534 0.69466 0.50000 1.00000
  Cl3 Cl 0.69466 0.19466 0.50000 1.00000
  Cl4 Cl 0.19466 0.30534 0.50000 1.00000
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