AcCd(H3Pd)2
Alexandria ALEXAlex-ID: agm004946151 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_1201_spg15
CdH4 Ac(H3Pd)2 AcH4Pd CdPd
2023-01-11 14:57:15.659430
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004946151).
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 agm004946151
data_agm004946151
_cell_length_a 6.93316
_cell_length_b 6.93316
_cell_length_c 5.36987
_cell_angle_alpha 93.35906
_cell_angle_beta 93.35906
_cell_angle_gamma 116.51443
_cell_volume 229.53676
_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
Ac1 Ac 0.16112 0.83888 0.25000 1.00000
Ac2 Ac 0.83888 0.16112 0.75000 1.00000
Cd1 Cd 0.64091 0.35909 0.25000 1.00000
Cd2 Cd 0.35909 0.64091 0.75000 1.00000
H1 H 0.97209 0.39412 0.24047 1.00000
H2 H 0.60588 0.02791 0.25953 1.00000
H3 H 0.02791 0.60588 0.75953 1.00000
H4 H 0.39412 0.97209 0.74047 1.00000
H5 H 0.17607 0.16783 0.01766 1.00000
H6 H 0.83217 0.82393 0.48234 1.00000
H7 H 0.82393 0.83217 0.98234 1.00000
H8 H 0.16783 0.17607 0.51766 1.00000
H9 H 0.41228 0.66148 0.40995 1.00000
H10 H 0.33852 0.58772 0.09005 1.00000
H11 H 0.58772 0.33852 0.59005 1.00000
H12 H 0.66148 0.41228 0.90995 1.00000
Pd1 Pd 0.36698 0.21552 0.78031 1.00000
Pd2 Pd 0.78448 0.63302 0.71969 1.00000
Pd3 Pd 0.63302 0.78448 0.21969 1.00000
Pd4 Pd 0.21552 0.36698 0.28031 1.00000
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