BaCaPd
Alexandria ALEXAlex-ID: agm003604286 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_6025_spg11
Ca3Pd2 Ba3Pd
2022-03-06 09:34:29.428959
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003604286).
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 agm003604286
data_agm003604286
_cell_length_a 5.51516
_cell_length_b 6.57100
_cell_length_c 5.90433
_cell_angle_alpha 101.60246
_cell_angle_beta 89.90719
_cell_angle_gamma 89.94072
_cell_volume 209.60061
_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 0.75205 0.60427 0.28771 1.00000
Ba2 Ba 0.25245 0.40345 0.71555 1.00000
Ca1 Ca 0.75264 0.00731 0.81081 1.00000
Ca2 Ca 0.25185 0.00041 0.19243 1.00000
Pd1 Pd 0.75143 0.13531 0.34833 1.00000
Pd2 Pd 0.25304 0.87240 0.65489 1.00000
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