CuHg2H6Pd
Alexandria ALEXAlex-ID: agm007181053 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_2232_spg1
Hg2Pd HgH2Pd3 HgH4 Cu
2025-04-29 23:01:02
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007181053).
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 agm007181053
data_agm007181053
_cell_length_a 7.94841
_cell_length_b 6.51819
_cell_length_c 4.49357
_cell_angle_alpha 91.36642
_cell_angle_beta 84.30826
_cell_angle_gamma 37.95672
_cell_volume 140.49227
_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
Cu1 Cu 0.33832 0.89862 0.77766 1.00000
Hg1 Hg 0.28184 0.54057 0.54224 1.00000
Hg2 Hg 0.82065 0.57396 0.91448 1.00000
H1 H 0.80106 0.17459 0.10916 1.00000
H2 H 0.41426 0.57705 0.79124 1.00000
H3 H 0.47810 0.93135 0.52281 1.00000
H4 H 0.25236 0.94161 0.16758 1.00000
H5 H 0.77031 0.09076 0.10623 1.00000
H6 H 0.11890 0.56274 0.25636 1.00000
Pd1 Pd 0.23021 0.20773 0.29630 1.00000
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