Ba4Pd
Alexandria ALEXAlex-ID: agm005544404 · Space group: Cmce (#64)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4_6_spg14
Ba6Pd Ba3Pd
2023-05-29 02:05:17.567840
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005544404).
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 agm005544404
data_agm005544404
_cell_length_a 7.53672
_cell_length_b 9.09402
_cell_length_c 9.17418
_cell_angle_alpha 60.19270
_cell_angle_beta 89.99953
_cell_angle_gamma 90.00096
_cell_volume 545.60208
_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
Ba1 Ba 0.74902 0.82953 0.84000 1.00000
Ba2 Ba 0.76921 0.33426 0.32887 1.00000
Ba3 Ba 0.25098 0.17047 0.16000 1.00000
Ba4 Ba 0.24895 0.67051 0.16003 1.00000
Ba5 Ba 0.23079 0.66574 0.67113 1.00000
Ba6 Ba 0.26932 0.16581 0.67101 1.00000
Ba7 Ba 0.75105 0.32949 0.83997 1.00000
Ba8 Ba 0.73068 0.83419 0.32899 1.00000
Pd1 Pd 0.00000 0.50000 0.00000 1.00000
Pd2 Pd 0.50000 0.00000 0.00000 1.00000
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