PPd6Se
Alexandria ALEXAlex-ID: agm005802029 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_670_spg12
Pd3Se2 PPd6 PPd3
2023-07-25 01:46:21.632501
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005802029).
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 agm005802029
data_agm005802029
_cell_length_a 7.93999
_cell_length_b 7.94002
_cell_length_c 6.58545
_cell_angle_alpha 107.32248
_cell_angle_beta 107.08969
_cell_angle_gamma 120.61814
_cell_volume 286.57584
_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 0.00000 0.50000 0.00000 1.00000
P2 P 0.50000 0.00000 0.00000 1.00000
Pd1 Pd 0.10287 0.67624 0.77912 1.00000
Pd2 Pd 0.89713 0.32376 0.22088 1.00000
Pd3 Pd 0.74890 0.58441 0.33331 1.00000
Pd4 Pd 0.25110 0.41559 0.66669 1.00000
Pd5 Pd 0.82841 0.16763 0.64390 1.00000
Pd6 Pd 0.17159 0.83237 0.35610 1.00000
Pd7 Pd 0.47627 0.81549 0.64390 1.00000
Pd8 Pd 0.52373 0.18451 0.35610 1.00000
Pd9 Pd 0.64453 0.83855 0.12425 1.00000
Pd10 Pd 0.35547 0.16145 0.87575 1.00000
Pd11 Pd 0.71431 0.52028 0.87575 1.00000
Pd12 Pd 0.28569 0.47972 0.12425 1.00000
Se1 Se 0.00000 0.00000 0.50000 1.00000
Se2 Se 0.50000 0.50000 0.50000 1.00000
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