Cs4Pd3Cl10
Alexandria ALEXAlex-ID: agm008295076 · Space group: I-42d (#122)
Basic Information
Formula
Cs4Pd3Cl10
Alex-ID
agm008295076
Elements
3
Sites
68
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
2,216.50
ų
Cell a
14.2964
Å
Cell b
14.2964
Å
Cell c
14.2964
Å
α angle
105.65
°
β angle
105.65
°
γ angle
117.42
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs4Pd3Cl10
Cs
16.00 · 23.5%
Pd
12.00 · 17.6%
Cl
40.00 · 58.8%
Energy & Stability
Energy above hull
0.0129
eV/atom
Formation energy
-1.5797
eV/atom
Corrected total energy
-233.5925
eV
Raw total energy
-233.5925
eV
Electronic Structure
Indirect band gap
1.1587
eV
Direct band gap
1.1587
eV
DOS at Fermi level
-0.1390
Total magnetisation
0.9507
μB
Additional Information
Prototype ID
A3B4C10_15_spg122
Decomposition
Cs2PdCl4 PdCl2
Computed at
2025-02-02 00:32:37
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: agm008295076).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm008295076
data_agm008295076
_cell_length_a 14.29638
_cell_length_b 14.29638
_cell_length_c 14.29638
_cell_angle_alpha 105.65132
_cell_angle_beta 105.65132
_cell_angle_gamma 117.41519
_cell_volume 2216.49779
_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 0.36716 0.87500 0.99216 1.00000
Cs2 Cs 0.12500 0.11716 0.49216 1.00000
Cs3 Cs 0.10974 0.60974 0.50000 1.00000
Cs4 Cs 0.14026 0.14026 0.00000 1.00000
Cs5 Cs 0.31987 0.60667 0.19797 1.00000
Cs6 Cs 0.85667 0.06987 0.69797 1.00000
Cs7 Cs 0.39333 0.59130 0.71321 1.00000
Cs8 Cs 0.88284 0.37500 0.00784 1.00000
Cs9 Cs 0.85974 0.85974 0.00000 1.00000
Cs10 Cs 0.84130 0.14333 0.21321 1.00000
Cs11 Cs 0.40870 0.12191 0.80203 1.00000
Cs12 Cs 0.37191 0.15870 0.30203 1.00000
Cs13 Cs 0.87809 0.68013 0.28679 1.00000
Cs14 Cs 0.62500 0.63284 0.50784 1.00000
Cs15 Cs 0.93013 0.62809 0.78679 1.00000
Cs16 Cs 0.39026 0.89026 0.50000 1.00000
Pd1 Pd 0.12500 0.77676 0.15176 1.00000
Pd2 Pd 0.02676 0.87500 0.65176 1.00000
Pd3 Pd 0.28651 0.37536 0.87753 1.00000
Pd4 Pd 0.62536 0.03651 0.37753 1.00000
Pd5 Pd 0.22324 0.37500 0.34824 1.00000
Pd6 Pd 0.62464 0.50217 0.91116 1.00000
Pd7 Pd 0.75217 0.37464 0.41116 1.00000
Pd8 Pd 0.96349 0.34102 0.58884 1.00000
Pd9 Pd 0.62500 0.97324 0.84824 1.00000
Pd10 Pd 0.49783 0.40898 0.12247 1.00000
Pd11 Pd 0.65898 0.24783 0.62247 1.00000
Pd12 Pd 0.59102 0.71349 0.08884 1.00000
Cl1 Cl 0.35810 0.37500 0.48310 1.00000
Cl2 Cl 0.82829 0.39677 0.28763 1.00000
Cl3 Cl 0.79065 0.85914 0.21237 1.00000
Cl4 Cl 0.62500 0.83865 0.71365 1.00000
Cl5 Cl 0.41695 0.38728 0.80294 1.00000
Cl6 Cl 0.63728 0.16695 0.30294 1.00000
Cl7 Cl 0.13726 0.88892 0.55402 1.00000
Cl8 Cl 0.08865 0.37500 0.21365 1.00000
Cl9 Cl 0.17281 0.17076 0.77186 1.00000
Cl10 Cl 0.41677 0.86274 0.75166 1.00000
Cl11 Cl 0.61272 0.41567 0.02967 1.00000
Cl12 Cl 0.13892 0.88726 0.05402 1.00000
Cl13 Cl 0.62500 0.10810 0.98310 1.00000
Cl14 Cl 0.14086 0.35323 0.93152 1.00000
Cl15 Cl 0.07719 0.34905 0.49795 1.00000
Cl16 Cl 0.85109 0.57924 0.50205 1.00000
Cl17 Cl 0.86401 0.33433 0.69706 1.00000
Cl18 Cl 0.64677 0.57829 0.78763 1.00000
Cl19 Cl 0.89190 0.87500 0.51690 1.00000
Cl20 Cl 0.33490 0.58323 0.44598 1.00000
Cl21 Cl 0.60323 0.89086 0.43152 1.00000
Cl22 Cl 0.91510 0.86108 0.74834 1.00000
Cl23 Cl 0.66567 0.36272 0.52967 1.00000
Cl24 Cl 0.39891 0.40095 0.22814 1.00000
Cl25 Cl 0.11108 0.66510 0.24834 1.00000
Cl26 Cl 0.59905 0.82719 0.99795 1.00000
Cl27 Cl 0.83323 0.08490 0.94598 1.00000
Cl28 Cl 0.12500 0.91135 0.28635 1.00000
Cl29 Cl 0.11274 0.16677 0.25166 1.00000
Cl30 Cl 0.65095 0.14891 0.72814 1.00000
Cl31 Cl 0.45935 0.17171 0.56848 1.00000
Cl32 Cl 0.82924 0.60109 0.00205 1.00000
Cl33 Cl 0.38599 0.58305 0.97033 1.00000
Cl34 Cl 0.58433 0.61401 0.19706 1.00000
Cl35 Cl 0.16135 0.87500 0.78635 1.00000
Cl36 Cl 0.42171 0.20935 0.06848 1.00000
Cl37 Cl 0.12500 0.64190 0.01690 1.00000
Cl38 Cl 0.42076 0.92281 0.27186 1.00000
Cl39 Cl 0.10914 0.54065 0.71237 1.00000
Cl40 Cl 0.83305 0.13599 0.47033 1.00000
