Pa2B(Pd2Ru)2
Alexandria ALEXAlex-ID: agm024697551 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D4_264_spg12
PaB4Ru Pa(BRu)4 PaBRu3 Pa2Pd5Ru
2024-09-25 15:54:03.341903
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024697551).
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 agm024697551
data_agm024697551
_cell_length_a 5.99882
_cell_length_b 5.99882
_cell_length_c 5.99882
_cell_angle_alpha 122.29680
_cell_angle_beta 122.29680
_cell_angle_gamma 86.06583
_cell_volume 146.96857
_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
Pa1 Pa 0.25000 0.75000 0.50000 1.00000
Pa2 Pa 0.75000 0.25000 0.50000 1.00000
B1 B 0.00000 0.00000 0.00000 1.00000
Pd1 Pd 0.73970 0.73970 0.47939 1.00000
Pd2 Pd 0.26030 0.73970 0.00000 1.00000
Pd3 Pd 0.26030 0.26030 0.52061 1.00000
Pd4 Pd 0.73970 0.26030 0.00000 1.00000
Ru1 Ru 0.75332 0.75332 0.00000 1.00000
Ru2 Ru 0.24668 0.24668 0.00000 1.00000
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