Cs3KTe3Pb
Alexandria ALEXAlex-ID: agm080740189 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D3_108_spg212
Cs2Te2Pb CsKTe
2025-02-28 12:38:21
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080740189).
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 agm080740189
data_agm080740189
_cell_length_a 12.23319
_cell_length_b 12.18662
_cell_length_c 12.22346
_cell_angle_alpha 89.11444
_cell_angle_beta 89.17953
_cell_angle_gamma 88.99014
_cell_volume 1821.60776
_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 0.47973 0.25255 0.93762 1.00000
Cs2 Cs 0.51780 0.75722 0.59298 1.00000
Cs3 Cs 0.95577 0.23156 0.10020 1.00000
Cs4 Cs 0.03079 0.75317 0.44059 1.00000
Cs5 Cs 0.09899 0.45568 0.73083 1.00000
Cs6 Cs 0.43638 0.53382 0.25368 1.00000
Cs7 Cs 0.93571 0.98096 0.75338 1.00000
Cs8 Cs 0.59217 0.01508 0.25834 1.00000
Cs9 Cs 0.25790 0.09008 0.51639 1.00000
Cs10 Cs 0.75199 0.43509 0.47677 1.00000
Cs11 Cs 0.25366 0.94056 0.03168 1.00000
Cs12 Cs 0.73006 0.59731 0.95650 1.00000
K1 K 0.89626 0.84395 0.12931 1.00000
K2 K 0.13182 0.39460 0.34459 1.00000
K3 K 0.34399 0.63018 0.89348 1.00000
K4 K 0.64000 0.14373 0.64125 1.00000
Te1 Te 0.41630 0.00366 0.77296 1.00000
Te2 Te 0.57292 0.47803 0.73344 1.00000
Te3 Te 0.90771 0.55771 0.23255 1.00000
Te4 Te 0.08037 0.00950 0.27917 1.00000
Te5 Te 0.23282 0.40642 0.05726 1.00000
Te6 Te 0.27900 0.58207 0.51206 1.00000
Te7 Te 0.77252 0.91625 0.50454 1.00000
Te8 Te 0.73470 0.07167 0.98229 1.00000
Te9 Te 0.98160 0.23492 0.57061 1.00000
Te10 Te 0.50078 0.27296 0.41371 1.00000
Te11 Te 0.51003 0.77855 0.07964 1.00000
Te12 Te 0.05872 0.73369 0.90609 1.00000
Pb1 Pb 0.39114 0.38032 0.60672 1.00000
Pb2 Pb 0.60780 0.89182 0.88097 1.00000
Pb3 Pb 0.88080 0.10685 0.39156 1.00000
Pb4 Pb 0.01975 0.52002 0.01882 1.00000
