BaIrPd2
Alexandria ALEXAlex-ID: agm002126331 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_6358_spg5
BaPd2 Ir
2021-11-12 19:40:42.247263
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002126331).
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 agm002126331
data_agm002126331
_cell_length_a 8.13193
_cell_length_b 4.56542
_cell_length_c 11.34970
_cell_angle_alpha 90.00000
_cell_angle_beta 124.39223
_cell_angle_gamma 90.00000
_cell_volume 347.70617
_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 0.68709 0.00000 0.37278 1.00000
Ba2 Ba 0.68709 0.50000 0.87278 1.00000
Ba3 Ba 0.12131 0.00000 0.01815 1.00000
Ba4 Ba 0.12131 0.50000 0.51815 1.00000
Ir1 Ir 0.89257 0.00000 0.19684 1.00000
Ir2 Ir 0.89257 0.50000 0.69684 1.00000
Ir3 Ir 0.73100 0.00000 0.65868 1.00000
Ir4 Ir 0.73100 0.50000 0.15868 1.00000
Pd1 Pd 0.41828 0.00000 0.68859 1.00000
Pd2 Pd 0.41828 0.50000 0.18859 1.00000
Pd3 Pd 0.11663 0.00000 0.73822 1.00000
Pd4 Pd 0.11663 0.50000 0.23822 1.00000
Pd5 Pd 0.50684 0.00000 0.99375 1.00000
Pd6 Pd 0.50684 0.50000 0.49375 1.00000
Pd7 Pd 0.29725 0.00000 0.39450 1.00000
Pd8 Pd 0.29725 0.50000 0.89450 1.00000
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