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LiCu2PdCl6

Alexandria ALEX

Alex-ID: agm004959367 · Space group: P1 (#1)

Basic Information

Formula
LiCu2PdCl6
Alex-ID
agm004959367
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
247.96
ų
Cell a
7.5336
Å
Cell b
6.8437
Å
Cell c
8.8341
Å
α angle
54.76
°
β angle
45.90
°
γ angle
51.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCu2PdCl6
Li
1.00 · 10.0%
Cu
2.00 · 20.0%
Pd
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0492
eV/atom
Formation energy
-1.0568
eV/atom
Corrected total energy
-33.5173
eV
Raw total energy
-33.5173
eV

Electronic Structure

Indirect band gap
0.0739
eV
Direct band gap
0.1550
eV
DOS at Fermi level
5.1913
Total magnetisation
1.0900
μB

Additional Information

Prototype ID

ABC2D6_1508_spg1

Decomposition

Cu3Cl4 CuCl2 LiCl PdCl2

Computed at

2023-01-13 04:08:52.242346

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: agm004959367).

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 agm004959367
data_agm004959367
_cell_length_a     7.53363
_cell_length_b     6.84372
_cell_length_c     8.83407
_cell_angle_alpha  54.75705
_cell_angle_beta   45.89957
_cell_angle_gamma  51.70022
_cell_volume       247.95543
_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 0.79988 0.72908 0.50833 1.00000
  Cu1 Cu 0.51476 0.52892 0.34738 1.00000
  Cu2 Cu 0.99373 0.10767 0.90252 1.00000
  Pd1 Pd 0.30578 0.33198 0.07438 1.00000
  Cl1 Cl 0.73351 0.16226 0.24676 1.00000
  Cl2 Cl 0.23872 0.94868 0.30923 1.00000
  Cl3 Cl 0.84915 0.55226 0.29757 1.00000
  Cl4 Cl 0.36890 0.73038 0.85579 1.00000
  Cl5 Cl 0.74218 0.11527 0.84216 1.00000
  Cl6 Cl 0.11498 0.45509 0.63110 1.00000
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