CaH6Pd
Alexandria ALEXAlex-ID: agm076110719 · Space group: Imm2 (#44)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_4_spg166
Ca(H6Pd)2 CaH10 CaH3Pd
2025-05-28 02:10:46
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm076110719).
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 agm076110719
data_agm076110719
_cell_length_a 4.84484
_cell_length_b 5.33880
_cell_length_c 4.84476
_cell_angle_alpha 56.56095
_cell_angle_beta 68.47272
_cell_angle_gamma 56.56565
_cell_volume 86.90397
_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 0.15626 0.97067 0.15623 1.00000
H1 H 0.65618 0.10664 0.65617 1.00000
H2 H 0.63396 0.49041 0.06515 1.00000
H3 H 0.67861 0.87687 0.24737 1.00000
H4 H 0.06510 0.49040 0.63417 1.00000
H5 H 0.24741 0.87697 0.67843 1.00000
H6 H 0.65622 0.25495 0.65621 1.00000
Pd1 Pd 0.65627 0.68308 0.65627 1.00000
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