CaCu(H4Pd)2
Alexandria ALEXAlex-ID: agm007555293 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_364_spg2
CaH3Pd Ca(H6Pd)2 Cu HPd
2025-05-27 07:04:08
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007555293).
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 agm007555293
data_agm007555293
_cell_length_a 4.57418
_cell_length_b 4.66555
_cell_length_c 5.92675
_cell_angle_alpha 81.26199
_cell_angle_beta 78.03396
_cell_angle_gamma 105.08440
_cell_volume 116.59900
_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
Ca1 Ca 0.99968 0.99850 0.49983 1.00000
Cu1 Cu 0.99958 0.00026 0.99965 1.00000
H1 H 0.65117 0.74299 0.94452 1.00000
H2 H 0.03379 0.68306 0.17302 1.00000
H3 H 0.53126 0.46465 0.42841 1.00000
H4 H 0.47100 0.53593 0.57259 1.00000
H5 H 0.96684 0.31702 0.82537 1.00000
H6 H 0.31263 0.95310 0.75140 1.00000
H7 H 0.68697 0.04704 0.24850 1.00000
H8 H 0.34774 0.25725 0.05622 1.00000
Pd1 Pd 0.68868 0.40721 0.14803 1.00000
Pd2 Pd 0.31067 0.59299 0.85247 1.00000
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