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CuPdCl4

Alexandria ALEX

Alex-ID: agm002205259 · Space group: P-1 (#2)

Basic Information

Formula
CuPdCl4
Alex-ID
agm002205259
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
329.07
ų
Cell a
4.2572
Å
Cell b
7.1361
Å
Cell c
12.6582
Å
α angle
93.43
°
β angle
74.94
°
γ angle
64.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuPdCl4
Cu
2.00 · 16.7%
Pd
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-0.8570
eV/atom
Corrected total energy
-39.0200
eV
Raw total energy
-39.0200
eV

Electronic Structure

Indirect band gap
0.0108
eV
Direct band gap
0.1495
eV
DOS at Fermi level
7.1535
Total magnetisation
2.1032
μB

Additional Information

Prototype ID

ABC4_156_spg2

Decomposition

PdCl2 CuCl2

Computed at

2023-03-25 00:06:26.292453

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: agm002205259).

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 agm002205259
data_agm002205259
_cell_length_a     4.25724
_cell_length_b     7.13607
_cell_length_c     12.65822
_cell_angle_alpha  93.43393
_cell_angle_beta   74.94194
_cell_angle_gamma  64.64736
_cell_volume       329.07016
_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
  Cu1 Cu 0.09670 0.23096 0.24378 1.00000
  Cu2 Cu 0.90331 0.76900 0.75621 1.00000
  Pd1 Pd 0.99998 0.00000 0.00000 1.00000
  Pd2 Pd 0.49997 0.50000 0.50001 1.00000
  Cl1 Cl 0.48736 0.69718 0.87889 1.00000
  Cl2 Cl 0.23697 0.83946 0.60461 1.00000
  Cl3 Cl 0.18255 0.42866 0.65819 1.00000
  Cl4 Cl 0.73363 0.08982 0.85954 1.00000
  Cl5 Cl 0.81743 0.57130 0.34181 1.00000
  Cl6 Cl 0.51261 0.30283 0.12112 1.00000
  Cl7 Cl 0.76303 0.16053 0.39538 1.00000
  Cl8 Cl 0.26639 0.91013 0.14045 1.00000
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