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Cs(PdCl3)2

Alexandria ALEX

Alex-ID: agm005659288 · Space group: C2/c (#15)

Basic Information

Formula
Cs(PdCl3)2
Alex-ID
agm005659288
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
594.40
ų
Cell a
6.2194
Å
Cell b
10.1083
Å
Cell c
10.1083
Å
α angle
110.08
°
β angle
92.96
°
γ angle
92.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(PdCl3)2
Cs
2.00 · 11.1%
Pd
4.00 · 22.2%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1099
eV/atom
Formation energy
-1.1195
eV/atom
Corrected total energy
-57.6816
eV
Raw total energy
-57.6816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
12.9480
Total magnetisation
2.1521
μB

Additional Information

Prototype ID

AB2C6_2120_spg15

Decomposition

Cs2PdCl6 PdCl2

Computed at

2023-07-06 21:32:44.323766

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: agm005659288).

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 agm005659288
data_agm005659288
_cell_length_a     6.21936
_cell_length_b     10.10826
_cell_length_c     10.10826
_cell_angle_alpha  110.08478
_cell_angle_beta   92.96155
_cell_angle_gamma  92.96154
_cell_volume       594.39749
_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 0.25000 0.24791 0.75209 1.00000
  Cs2 Cs 0.75000 0.75209 0.24791 1.00000
  Pd1 Pd 0.13015 0.68796 0.80425 1.00000
  Pd2 Pd 0.36985 0.19575 0.31204 1.00000
  Pd3 Pd 0.86985 0.31204 0.19575 1.00000
  Pd4 Pd 0.63015 0.80425 0.68796 1.00000
  Cl1 Cl 0.42861 0.59215 0.67946 1.00000
  Cl2 Cl 0.07139 0.32054 0.40785 1.00000
  Cl3 Cl 0.57139 0.40785 0.32054 1.00000
  Cl4 Cl 0.92861 0.67946 0.59215 1.00000
  Cl5 Cl 0.76443 0.99703 0.63719 1.00000
  Cl6 Cl 0.73557 0.36281 0.00297 1.00000
  Cl7 Cl 0.23557 0.00297 0.36281 1.00000
  Cl8 Cl 0.26443 0.63719 0.99703 1.00000
  Cl9 Cl 0.85253 0.79702 0.92968 1.00000
  Cl10 Cl 0.64747 0.07032 0.20298 1.00000
  Cl11 Cl 0.14747 0.20298 0.07032 1.00000
  Cl12 Cl 0.35253 0.92968 0.79702 1.00000
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