Ba6Pd3I2Br
Alexandria ALEXAlex-ID: agm035233282 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_166_spg12
Ba2PdI Ba4Pd2I Ba2Pd2I BaBr2
2024-11-14 05:31:02.716636
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm035233282).
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 agm035233282
data_agm035233282
_cell_length_a 11.18993
_cell_length_b 11.18993
_cell_length_c 10.16868
_cell_angle_alpha 70.00908
_cell_angle_beta 70.00908
_cell_angle_gamma 23.94937
_cell_volume 484.26572
_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 0.32532 0.32532 0.55756 1.00000
Ba2 Ba 0.65534 0.65534 0.88960 1.00000
Ba3 Ba 0.67468 0.67468 0.44244 1.00000
Ba4 Ba 0.99064 0.99064 0.23131 1.00000
Ba5 Ba 0.00936 0.00936 0.76869 1.00000
Ba6 Ba 0.34466 0.34466 0.11040 1.00000
Pd1 Pd 0.50000 0.50000 0.00000 1.00000
Pd2 Pd 0.83320 0.83320 0.33549 1.00000
Pd3 Pd 0.16680 0.16680 0.66451 1.00000
I1 I 0.83276 0.83276 0.83470 1.00000
I2 I 0.16724 0.16724 0.16530 1.00000
Br1 Br 0.50000 0.50000 0.50000 1.00000
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