Hg2PdBr6
Alexandria ALEXAlex-ID: agm005693873 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_854_spg15
HgBr2 PdBr2
2023-07-06 13:51:22.114139
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005693873).
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 agm005693873
data_agm005693873
_cell_length_a 7.93367
_cell_length_b 9.90400
_cell_length_c 9.90400
_cell_angle_alpha 72.52626
_cell_angle_beta 66.91331
_cell_angle_gamma 66.91330
_cell_volume 648.60488
_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
Hg1 Hg 0.16985 0.64065 0.83350 1.00000
Hg2 Hg 0.33015 0.16650 0.35935 1.00000
Hg3 Hg 0.83015 0.35935 0.16650 1.00000
Hg4 Hg 0.66985 0.83350 0.64065 1.00000
Pd1 Pd 0.25000 0.17855 0.82145 1.00000
Pd2 Pd 0.75000 0.82145 0.17855 1.00000
Br1 Br 0.57877 0.59628 0.69625 1.00000
Br2 Br 0.92123 0.30375 0.40372 1.00000
Br3 Br 0.42123 0.40372 0.30375 1.00000
Br4 Br 0.07877 0.69625 0.59628 1.00000
Br5 Br 0.77927 0.96526 0.32765 1.00000
Br6 Br 0.72073 0.67235 0.03474 1.00000
Br7 Br 0.22073 0.03474 0.67235 1.00000
Br8 Br 0.27927 0.32765 0.96526 1.00000
Br9 Br 0.10372 0.73555 0.07760 1.00000
Br10 Br 0.39628 0.92240 0.26445 1.00000
Br11 Br 0.89628 0.26445 0.92240 1.00000
Br12 Br 0.60372 0.07760 0.73555 1.00000
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