Ba3PdI2
Alexandria ALEXAlex-ID: agm040604477 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_1840_spg65
Ba4Pd2I Ba3Pd BaI2
2025-04-14 05:35:04
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040604477).
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 agm040604477
data_agm040604477
_cell_length_a 8.37639
_cell_length_b 8.37639
_cell_length_c 9.11786
_cell_angle_alpha 81.09670
_cell_angle_beta 98.90330
_cell_angle_gamma 60.06395
_cell_volume 527.21804
_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 0.06993 0.56038 0.71311 1.00000
Ba2 Ba 0.29787 0.70213 0.29063 1.00000
Ba3 Ba 0.93007 0.43962 0.28689 1.00000
Ba4 Ba 0.56038 0.06993 0.28689 1.00000
Ba5 Ba 0.43962 0.93007 0.71311 1.00000
Ba6 Ba 0.70213 0.29787 0.70937 1.00000
Pd1 Pd 0.33227 0.33227 0.50000 1.00000
Pd2 Pd 0.66773 0.66773 0.50000 1.00000
I1 I 0.00000 0.00000 0.50000 1.00000
I2 I 0.50000 0.50000 0.00000 1.00000
I3 I 0.84535 0.84535 0.00000 1.00000
I4 I 0.15465 0.15465 0.00000 1.00000
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