Hg(H3Pd)2
Alexandria ALEXAlex-ID: agm007664210 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_133_spg12
HgH4 HPd
2025-05-27 04:23:23
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007664210).
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 agm007664210
data_agm007664210
_cell_length_a 4.74739
_cell_length_b 5.62498
_cell_length_c 5.01748
_cell_angle_alpha 74.62064
_cell_angle_beta 61.71392
_cell_angle_gamma 56.15349
_cell_volume 97.99235
_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 0.00000 0.00000 0.00000 1.00000
H1 H 0.55484 0.67130 0.99947 1.00000
H2 H 0.75209 0.32119 0.38858 1.00000
H3 H 0.14036 0.32093 0.61207 1.00000
H4 H 0.44516 0.32870 0.00053 1.00000
H5 H 0.85964 0.67907 0.38793 1.00000
H6 H 0.24791 0.67881 0.61142 1.00000
Pd1 Pd 0.65945 0.50005 0.68076 1.00000
Pd2 Pd 0.34055 0.49995 0.31924 1.00000
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