K2Pa(PdSe2)2
Alexandria ALEXAlex-ID: agm004559619 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D4_0_spg12
KPaPdSe3 K2Pd3Se4 PaPd8 K3PaSe4
2022-06-19 14:36:16.546377
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004559619).
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 agm004559619
data_agm004559619
_cell_length_a 4.13800
_cell_length_b 7.96050
_cell_length_c 7.72200
_cell_angle_alpha 108.18658
_cell_angle_beta 105.54147
_cell_angle_gamma 90.00000
_cell_volume 231.85051
_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
K1 K 0.13634 0.57704 0.27268 1.00000
K2 K 0.86366 0.42296 0.72732 1.00000
Pa1 Pa 0.00000 0.00000 0.00000 1.00000
Pd1 Pd 0.68070 0.99908 0.36140 1.00000
Pd2 Pd 0.31930 0.00092 0.63860 1.00000
Se1 Se 0.19491 0.19093 0.38983 1.00000
Se2 Se 0.80509 0.80907 0.61017 1.00000
Se3 Se 0.51167 0.75909 0.02335 1.00000
Se4 Se 0.48833 0.24091 0.97665 1.00000
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