BaBPd2
Alexandria ALEXAlex-ID: agm002256201 · Space group: P6_422 (#181)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_436_spg180
BaB6 BaPd2 BaBPd4
2019-01-04 17:54:58
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002256201).
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 agm002256201
data_agm002256201
_cell_length_a 5.89079
_cell_length_b 5.89115
_cell_length_c 7.77698
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 119.99880
_cell_volume 233.73313
_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
B1 B 0.00000 0.50000 0.49999 1.00000
B2 B 0.50000 0.00000 0.16666 1.00000
B3 B 0.50000 0.50000 0.83335 1.00000
Ba1 Ba 0.50000 0.00000 0.66666 1.00000
Ba2 Ba 0.00000 0.50000 0.99999 1.00000
Ba3 Ba 0.50000 0.50000 0.33335 1.00000
Pd1 Pd 0.69715 0.84858 0.99999 1.00000
Pd2 Pd 0.84856 0.69712 0.66666 1.00000
Pd3 Pd 0.15142 0.84858 0.33334 1.00000
Pd4 Pd 0.15144 0.30288 0.66666 1.00000
Pd5 Pd 0.84858 0.15142 0.33334 1.00000
Pd6 Pd 0.30285 0.15142 0.99999 1.00000
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