Cs4Pd3Br10
Alexandria ALEXAlex-ID: agm008295082 · Space group: I-42d (#122)
Basic Information
Formula
Cs4Pd3Br10
Alex-ID
agm008295082
Elements
3
Sites
68
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
2,525.72
ų
Cell a
14.9385
Å
Cell b
14.9385
Å
Cell c
14.9385
Å
α angle
105.51
°
β angle
105.51
°
γ angle
117.73
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs4Pd3Br10
Cs
16.00 · 23.5%
Pd
12.00 · 17.6%
Br
40.00 · 58.8%
Energy & Stability
Energy above hull
0.0148
eV/atom
Formation energy
-1.0370
eV/atom
Corrected total energy
-213.4489
eV
Raw total energy
-213.4489
eV
Electronic Structure
Indirect band gap
1.0762
eV
Direct band gap
1.0762
eV
DOS at Fermi level
-0.3726
Total magnetisation
0.0116
μB
Additional Information
Prototype ID
A3B4C10_15_spg122
Decomposition
Cs2PdBr4 PdBr2
Computed at
2025-03-08 08:22:27
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: agm008295082).
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 agm008295082
data_agm008295082
_cell_length_a 14.93852
_cell_length_b 14.93852
_cell_length_c 14.93852
_cell_angle_alpha 105.50578
_cell_angle_beta 105.50578
_cell_angle_gamma 117.73150
_cell_volume 2525.72333
_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 0.86847 0.37500 0.99347 1.00000
Cs2 Cs 0.62500 0.61847 0.49347 1.00000
Cs3 Cs 0.61034 0.11034 0.50000 1.00000
Cs4 Cs 0.63966 0.63966 0.00000 1.00000
Cs5 Cs 0.81973 0.10532 0.19732 1.00000
Cs6 Cs 0.35532 0.56973 0.69732 1.00000
Cs7 Cs 0.89468 0.09200 0.71441 1.00000
Cs8 Cs 0.38153 0.87500 0.00653 1.00000
Cs9 Cs 0.36034 0.36034 0.00000 1.00000
Cs10 Cs 0.34200 0.64468 0.21441 1.00000
Cs11 Cs 0.90800 0.62241 0.80268 1.00000
Cs12 Cs 0.87241 0.65800 0.30268 1.00000
Cs13 Cs 0.37759 0.18027 0.28559 1.00000
Cs14 Cs 0.12500 0.13153 0.50653 1.00000
Cs15 Cs 0.43027 0.12759 0.78559 1.00000
Cs16 Cs 0.88966 0.38966 0.50000 1.00000
Pd1 Pd 0.62500 0.27497 0.14997 1.00000
Pd2 Pd 0.52497 0.37500 0.64997 1.00000
Pd3 Pd 0.78492 0.87226 0.87689 1.00000
Pd4 Pd 0.12226 0.53492 0.37689 1.00000
Pd5 Pd 0.72503 0.87500 0.35003 1.00000
Pd6 Pd 0.12774 0.00463 0.91267 1.00000
Pd7 Pd 0.25463 0.87774 0.41267 1.00000
Pd8 Pd 0.46508 0.84196 0.58733 1.00000
Pd9 Pd 0.12500 0.47503 0.85003 1.00000
Pd10 Pd 0.99537 0.90804 0.12311 1.00000
Pd11 Pd 0.15804 0.74537 0.62311 1.00000
Pd12 Pd 0.09196 0.21508 0.08733 1.00000
Br1 Br 0.86218 0.87500 0.48718 1.00000
Br2 Br 0.32972 0.89945 0.28528 1.00000
Br3 Br 0.29444 0.36417 0.21472 1.00000
Br4 Br 0.12500 0.33834 0.71334 1.00000
Br5 Br 0.91696 0.88458 0.80102 1.00000
Br6 Br 0.13458 0.66696 0.30102 1.00000
Br7 Br 0.63805 0.39087 0.55115 1.00000
Br8 Br 0.58834 0.87500 0.21334 1.00000
Br9 Br 0.66764 0.66379 0.76830 1.00000
Br10 Br 0.91310 0.36195 0.75282 1.00000
Br11 Br 0.11542 0.91644 0.03238 1.00000
Br12 Br 0.64087 0.38805 0.05115 1.00000
Br13 Br 0.12500 0.61218 0.98718 1.00000
Br14 Br 0.63583 0.85055 0.93027 1.00000
Br15 Br 0.58236 0.85066 0.49615 1.00000
Br16 Br 0.35451 0.08621 0.50385 1.00000
Br17 Br 0.36594 0.83356 0.69898 1.00000
Br18 Br 0.14945 0.07972 0.78528 1.00000
Br19 Br 0.38782 0.37500 0.51282 1.00000
Br20 Br 0.83972 0.08690 0.44885 1.00000
Br21 Br 0.10055 0.38583 0.43027 1.00000
Br22 Br 0.41028 0.35913 0.74718 1.00000
Br23 Br 0.16644 0.86542 0.53238 1.00000
Br24 Br 0.89549 0.89934 0.23170 1.00000
Br25 Br 0.60913 0.16028 0.24718 1.00000
Br26 Br 0.10066 0.33236 0.99615 1.00000
Br27 Br 0.33690 0.58972 0.94885 1.00000
Br28 Br 0.62500 0.41166 0.28666 1.00000
Br29 Br 0.61195 0.66310 0.25282 1.00000
Br30 Br 0.14934 0.64549 0.73170 1.00000
Br31 Br 0.95556 0.67028 0.56973 1.00000
Br32 Br 0.33621 0.10451 0.00385 1.00000
Br33 Br 0.88406 0.08304 0.96762 1.00000
Br34 Br 0.08356 0.11594 0.19898 1.00000
Br35 Br 0.66166 0.37500 0.78666 1.00000
Br36 Br 0.92028 0.70556 0.06973 1.00000
Br37 Br 0.62500 0.13782 0.01282 1.00000
Br38 Br 0.91379 0.41764 0.26830 1.00000
Br39 Br 0.61417 0.04444 0.71472 1.00000
Br40 Br 0.33304 0.63406 0.46762 1.00000
