Ba(HgPd)3
Alexandria ALEXAlex-ID: agm003549574 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_323_spg148
BaHg4 Ba(HgPd)6 BaHg2Pd3
2022-04-03 07:08:43.980157
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003549574).
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 agm003549574
data_agm003549574
_cell_length_a 7.47950
_cell_length_b 7.47950
_cell_length_c 7.93340
_cell_angle_alpha 61.87521
_cell_angle_beta 61.87521
_cell_angle_gamma 60.00000
_cell_volume 322.42930
_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 0.35258 0.35258 0.94226 1.00000
Ba2 Ba 0.64742 0.64742 0.05774 1.00000
Hg1 Hg 0.59901 0.72517 0.60675 1.00000
Hg2 Hg 0.72517 0.06906 0.60675 1.00000
Hg3 Hg 0.06906 0.59901 0.60675 1.00000
Hg4 Hg 0.93094 0.40099 0.39325 1.00000
Hg5 Hg 0.27483 0.93094 0.39325 1.00000
Hg6 Hg 0.40099 0.27483 0.39325 1.00000
Pd1 Pd 0.13836 0.70877 0.18017 1.00000
Pd2 Pd 0.97270 0.13836 0.18017 1.00000
Pd3 Pd 0.70877 0.97270 0.18017 1.00000
Pd4 Pd 0.29123 0.02730 0.81983 1.00000
Pd5 Pd 0.02730 0.86164 0.81983 1.00000
Pd6 Pd 0.86164 0.29123 0.81983 1.00000
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