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CsZnPdCl6

Alexandria ALEX

Alex-ID: agm005099613 · Space group: C2 (#5)

Basic Information

Formula
CsZnPdCl6
Alex-ID
agm005099613
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
283.08
ų
Cell a
6.3709
Å
Cell b
6.5960
Å
Cell c
7.8796
Å
α angle
92.24
°
β angle
91.17
°
γ angle
58.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsZnPdCl6
Cs
1.00 · 11.1%
Zn
1.00 · 11.1%
Pd
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0745
eV/atom
Formation energy
-1.3807
eV/atom
Corrected total energy
-27.2766
eV
Raw total energy
-27.2766
eV

Electronic Structure

Indirect band gap
0.4784
eV
Direct band gap
0.6178
eV
DOS at Fermi level
-0.1402
Total magnetisation
1.0099
μB

Additional Information

Prototype ID

ABCD6_77_spg149

Decomposition

Cs2PdCl6 ZnCl2 PdCl2

Computed at

2022-12-14 19:31:19.816679

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: agm005099613).

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 agm005099613
data_agm005099613
_cell_length_a     6.37091
_cell_length_b     6.59597
_cell_length_c     7.87956
_cell_angle_alpha  92.24389
_cell_angle_beta   91.16912
_cell_angle_gamma  58.82488
_cell_volume       283.08349
_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 0.01187 0.99405 0.99999 1.00000
  Zn1 Zn 0.35496 0.32250 0.49998 1.00000
  Pd1 Pd 0.66870 0.66565 0.50000 1.00000
  Cl1 Cl 0.98861 0.37493 0.32825 1.00000
  Cl2 Cl 0.37222 0.99039 0.66924 1.00000
  Cl3 Cl 0.62138 0.37300 0.69052 1.00000
  Cl4 Cl 0.98878 0.63635 0.67171 1.00000
  Cl5 Cl 0.37204 0.63749 0.33080 1.00000
  Cl6 Cl 0.62119 0.00569 0.30942 1.00000
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