K2CdPbS4
Alexandria ALEXAlex-ID: agm002237460 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_41_spg42
K2Cd2S3 K2S3 PbS
2018-07-05 22:04:58
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002237460).
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
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# CIF generated by HEAS from Alexandria entry agm002237460
data_agm002237460
_cell_length_a 7.27393
_cell_length_b 7.30313
_cell_length_c 6.68572
_cell_angle_alpha 61.23047
_cell_angle_beta 61.39427
_cell_angle_gamma 96.86108
_cell_volume 243.43635
_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
Pb1 Pb 0.74034 0.74031 0.51937 1.00000
K1 K 0.92937 0.42938 0.14132 1.00000
K2 K 0.20021 0.20021 0.59955 1.00000
S1 S 0.13997 0.07861 0.20939 1.00000
S2 S 0.80663 0.39032 0.75433 1.00000
S3 S 0.43913 0.85544 0.75418 1.00000
S4 S 0.65054 0.71192 0.20957 1.00000
Cd1 Cd 0.48087 0.98086 0.03819 1.00000
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