Cs4AsPbCl12
Alexandria ALEXAlex-ID: agm021996887 · Space group: I4_1/amd (#141)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4D12_32_spg141
CsCl3 Cs3As2Cl9 Cs2PbCl6
2025-01-04 02:44:34
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021996887).
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
@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…
# CIF generated by HEAS from Alexandria entry agm021996887
data_agm021996887
_cell_length_a 13.11682
_cell_length_b 13.11682
_cell_length_c 13.11682
_cell_angle_alpha 131.85562
_cell_angle_beta 131.85562
_cell_angle_gamma 70.45716
_cell_volume 1226.79506
_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 0.62229 0.62500 0.49729 1.00000
Cs2 Cs 0.37500 0.87229 0.99729 1.00000
Cs3 Cs 0.62229 0.12500 0.99729 1.00000
Cs4 Cs 0.12771 0.62500 0.00271 1.00000
Cs5 Cs 0.87500 0.87229 0.49729 1.00000
Cs6 Cs 0.37500 0.37771 0.50271 1.00000
Cs7 Cs 0.12771 0.12500 0.50271 1.00000
Cs8 Cs 0.87500 0.37771 0.00271 1.00000
As1 As 0.25000 0.75000 0.50000 1.00000
As2 As 0.50000 0.50000 0.00000 1.00000
Pb1 Pb 0.00000 0.00000 0.00000 1.00000
Pb2 Pb 0.75000 0.25000 0.50000 1.00000
Cl1 Cl 0.74967 0.49074 0.74107 1.00000
Cl2 Cl 0.49977 0.72469 0.22492 1.00000
Cl3 Cl 0.25023 0.52531 0.27508 1.00000
Cl4 Cl 0.72516 0.50023 0.22492 1.00000
Cl5 Cl 0.27531 0.50023 0.77508 1.00000
Cl6 Cl 0.87016 0.37016 0.50000 1.00000
Cl7 Cl 0.00033 0.75926 0.75893 1.00000
Cl8 Cl 0.50926 0.25033 0.25893 1.00000
Cl9 Cl 0.36243 0.86243 0.50000 1.00000
Cl10 Cl 0.12016 0.12016 0.00000 1.00000
Cl11 Cl 0.47469 0.74977 0.72492 1.00000
Cl12 Cl 0.62984 0.12984 0.50000 1.00000
Cl13 Cl 0.74967 0.00859 0.25893 1.00000
Cl14 Cl 0.02484 0.74977 0.27508 1.00000
Cl15 Cl 0.49977 0.27484 0.77508 1.00000
Cl16 Cl 0.24074 0.99967 0.24107 1.00000
Cl17 Cl 0.00033 0.24141 0.24107 1.00000
Cl18 Cl 0.38757 0.38757 0.00000 1.00000
Cl19 Cl 0.87984 0.87984 0.00000 1.00000
Cl20 Cl 0.13757 0.63757 0.50000 1.00000
Cl21 Cl 0.75859 0.99967 0.75893 1.00000
Cl22 Cl 0.25023 0.97516 0.72492 1.00000
Cl23 Cl 0.61243 0.61243 0.00000 1.00000
Cl24 Cl 0.99141 0.25033 0.74107 1.00000
