Ba8NiPd3I4
Alexandria ALEXAlex-ID: agm004734741 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_70_spg166
Ba2Ni2I Ba4Pd2I BaI2
2023-02-05 00:07:40.899188
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004734741).
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 agm004734741
data_agm004734741
_cell_length_a 9.27789
_cell_length_b 10.28208
_cell_length_c 9.27669
_cell_angle_alpha 116.82592
_cell_angle_beta 120.00174
_cell_angle_gamma 89.99774
_cell_volume 654.11377
_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 0.23168 0.70207 0.97051 1.00000
Ba2 Ba 0.23173 0.70210 0.46346 1.00000
Ba3 Ba 0.26562 0.29697 0.53125 1.00000
Ba4 Ba 0.73883 0.70207 0.97051 1.00000
Ba5 Ba 0.26117 0.29793 0.02949 1.00000
Ba6 Ba 0.73438 0.70303 0.46875 1.00000
Ba7 Ba 0.76827 0.29790 0.53654 1.00000
Ba8 Ba 0.76832 0.29793 0.02949 1.00000
Ni1 Ni 0.00000 0.50000 0.00000 1.00000
Pd1 Pd 0.50000 0.50000 0.00000 1.00000
Pd2 Pd 0.50000 0.50000 0.50000 1.00000
Pd3 Pd 0.00000 0.50000 0.50000 1.00000
I1 I 0.50000 0.00000 0.00000 1.00000
I2 I 0.50000 0.00000 0.50000 1.00000
I3 I 0.00000 0.00000 0.00000 1.00000
I4 I 0.00000 0.00000 0.50000 1.00000
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