K3PPd4
Alexandria ALEXAlex-ID: agm006045136 · Space group: Pmmn (#59)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4_112_spg59
K3P2Pd7 K KPd2
2023-10-03 14:05:58.662845
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006045136).
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 agm006045136
data_agm006045136
_cell_length_a 5.83182
_cell_length_b 5.85988
_cell_length_c 12.54863
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 428.83392
_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
P1 P 0.69075 0.50000 0.00000 1.00000
P2 P 0.30925 0.00000 0.50000 1.00000
K1 K 0.51397 0.00000 0.00000 1.00000
K2 K 0.48603 0.50000 0.50000 1.00000
K3 K 0.82190 0.50000 0.74176 1.00000
K4 K 0.82190 0.50000 0.25824 1.00000
K5 K 0.17810 0.00000 0.75824 1.00000
K6 K 0.17810 0.00000 0.24176 1.00000
Pd1 Pd 0.36672 0.50000 0.89362 1.00000
Pd2 Pd 0.36672 0.50000 0.10638 1.00000
Pd3 Pd 0.00390 0.26437 0.00000 1.00000
Pd4 Pd 0.00390 0.73563 0.00000 1.00000
Pd5 Pd 0.99610 0.76437 0.50000 1.00000
Pd6 Pd 0.99610 0.23563 0.50000 1.00000
Pd7 Pd 0.63328 0.00000 0.39362 1.00000
Pd8 Pd 0.63328 0.00000 0.60638 1.00000
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