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CsCu2PdCl8

Alexandria ALEX

Alex-ID: agm004882759 · Space group: P-1 (#2)

Basic Information

Formula
CsCu2PdCl8
Alex-ID
agm004882759
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
349.13
ų
Cell a
6.0412
Å
Cell b
6.0589
Å
Cell c
11.2605
Å
α angle
66.77
°
β angle
68.96
°
γ angle
73.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCu2PdCl8
Cs
1.00 · 8.3%
Cu
2.00 · 16.7%
Pd
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0486
eV/atom
Formation energy
-1.0939
eV/atom
Corrected total energy
-37.5273
eV
Raw total energy
-37.5273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
5.4426
Total magnetisation
1.0393
μB

Additional Information

Prototype ID

ABC2D8_446_spg2

Decomposition

Cs2PdCl6 CuCl2 PdCl2

Computed at

2023-01-08 10:49:56.001921

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: agm004882759).

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 agm004882759
data_agm004882759
_cell_length_a     6.04117
_cell_length_b     6.05886
_cell_length_c     11.26049
_cell_angle_alpha  66.77396
_cell_angle_beta   68.96414
_cell_angle_gamma  73.96315
_cell_volume       349.13129
_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
  Cs1 Cs 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.46618 0.48608 0.81011 1.00000
  Cu2 Cu 0.53382 0.51392 0.18989 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.14496 0.68077 0.17727 1.00000
  Cl2 Cl 0.75177 0.75175 0.00049 1.00000
  Cl3 Cl 0.69753 0.12774 0.17798 1.00000
  Cl4 Cl 0.85504 0.31923 0.82273 1.00000
  Cl5 Cl 0.24823 0.24825 0.99951 1.00000
  Cl6 Cl 0.30247 0.87226 0.82202 1.00000
  Cl7 Cl 0.57864 0.61558 0.58999 1.00000
  Cl8 Cl 0.42136 0.38442 0.41001 1.00000
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