Cs4Pb9
Alexandria ALEXAlex-ID: agm005285685 · Space group: P2_1/c (#14)
Basic Information
Formula
Cs4Pb9
Alex-ID
agm005285685
Elements
2
Sites
52
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
2,456.71
ų
Cell a
14.9689
Å
Cell b
10.2661
Å
Cell c
17.7006
Å
α angle
64.58
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs4Pb9
Cs
16.00 · 30.8%
Pb
36.00 · 69.2%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.2059
eV/atom
Corrected total energy
-157.9120
eV
Raw total energy
-157.9120
eV
Electronic Structure
Indirect band gap
0.7766
eV
Direct band gap
0.8983
eV
DOS at Fermi level
-0.3686
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A4B9_9_spg14
Decomposition
Cs4Pb9
Computed at
2023-03-17 06:46:30.551105
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: agm005285685).
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 agm005285685
data_agm005285685
_cell_length_a 14.96885
_cell_length_b 10.26612
_cell_length_c 17.70056
_cell_angle_alpha 64.57858
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2456.70957
_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 0.73793 0.36597 0.11953 1.00000
Cs2 Cs 0.45793 0.22882 0.51256 1.00000
Cs3 Cs 0.92956 0.72876 0.65969 1.00000
Cs4 Cs 0.54207 0.77118 0.48744 1.00000
Cs5 Cs 0.26661 0.80231 0.09346 1.00000
Cs6 Cs 0.76207 0.36597 0.61953 1.00000
Cs7 Cs 0.95793 0.77118 0.98744 1.00000
Cs8 Cs 0.76661 0.19769 0.40654 1.00000
Cs9 Cs 0.42956 0.27124 0.84031 1.00000
Cs10 Cs 0.73339 0.19769 0.90654 1.00000
Cs11 Cs 0.23339 0.80231 0.59346 1.00000
Cs12 Cs 0.57044 0.72876 0.15969 1.00000
Cs13 Cs 0.26207 0.63403 0.88047 1.00000
Cs14 Cs 0.07044 0.27124 0.34031 1.00000
Cs15 Cs 0.23793 0.63403 0.38047 1.00000
Cs16 Cs 0.04207 0.22882 0.01256 1.00000
Pb1 Pb 0.70996 0.60034 0.36768 1.00000
Pb2 Pb 0.98425 0.18448 0.59746 1.00000
Pb3 Pb 0.20996 0.39966 0.13232 1.00000
Pb4 Pb 0.59861 0.04880 0.75911 1.00000
Pb5 Pb 0.29004 0.39966 0.63232 1.00000
Pb6 Pb 0.92014 0.53604 0.40804 1.00000
Pb7 Pb 0.01575 0.81552 0.40254 1.00000
Pb8 Pb 0.00971 0.79412 0.22757 1.00000
Pb9 Pb 0.80256 0.94468 0.77316 1.00000
Pb10 Pb 0.17412 0.06410 0.86898 1.00000
Pb11 Pb 0.32588 0.06410 0.36898 1.00000
Pb12 Pb 0.40139 0.95120 0.24089 1.00000
Pb13 Pb 0.30256 0.05532 0.72684 1.00000
Pb14 Pb 0.42014 0.46396 0.09196 1.00000
Pb15 Pb 0.67412 0.93590 0.63102 1.00000
Pb16 Pb 0.99029 0.20588 0.77243 1.00000
Pb17 Pb 0.07986 0.46396 0.59196 1.00000
Pb18 Pb 0.79004 0.60034 0.86768 1.00000
Pb19 Pb 0.82588 0.93590 0.13102 1.00000
Pb20 Pb 0.84258 0.59770 0.22817 1.00000
Pb21 Pb 0.57986 0.53604 0.90804 1.00000
Pb22 Pb 0.90139 0.04880 0.25911 1.00000
Pb23 Pb 0.69744 0.94468 0.27316 1.00000
Pb24 Pb 0.51575 0.18448 0.09746 1.00000
Pb25 Pb 0.49029 0.79412 0.72757 1.00000
Pb26 Pb 0.19744 0.05532 0.22684 1.00000
Pb27 Pb 0.68968 0.79252 0.94124 1.00000
Pb28 Pb 0.31032 0.20748 0.05876 1.00000
Pb29 Pb 0.65742 0.59770 0.72817 1.00000
Pb30 Pb 0.81032 0.79252 0.44124 1.00000
Pb31 Pb 0.50971 0.20588 0.27243 1.00000
Pb32 Pb 0.34258 0.40230 0.27183 1.00000
Pb33 Pb 0.09861 0.95120 0.74089 1.00000
Pb34 Pb 0.15742 0.40230 0.77183 1.00000
Pb35 Pb 0.48425 0.81552 0.90254 1.00000
Pb36 Pb 0.18968 0.20748 0.55876 1.00000
