Si(HPd2)2
Alexandria ALEXAlex-ID: agm003458044 · Space group: Fdd2 (#43)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_1258_spg122
H4Pd HPd SiPd3
2022-02-17 16:34:31.119064
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003458044).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm003458044
data_agm003458044
_cell_length_a 5.90171
_cell_length_b 5.90145
_cell_length_c 6.27719
_cell_angle_alpha 104.52906
_cell_angle_beta 104.52956
_cell_angle_gamma 117.79585
_cell_volume 169.05966
_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
Si1 Si 0.25688 0.75694 0.50005 1.00000
Si2 Si 0.00687 0.00691 0.99999 1.00000
H1 H 0.56010 0.37751 0.69682 1.00000
H2 H 0.68061 0.86305 0.30309 1.00000
H3 H 0.62752 0.31008 0.19701 1.00000
H4 H 0.11318 0.43058 0.80305 1.00000
Pd1 Pd 0.87947 0.21528 0.27691 1.00000
Pd2 Pd 0.28430 0.54070 0.14033 1.00000
Pd3 Pd 0.93838 0.60255 0.72317 1.00000
Pd4 Pd 0.79059 0.03422 0.64026 1.00000
Pd5 Pd 0.39397 0.15037 0.35966 1.00000
Pd6 Pd 0.40034 0.14404 0.85974 1.00000
Pd7 Pd 0.46521 0.62938 0.77683 1.00000
Pd8 Pd 0.85258 0.68838 0.22311 1.00000
Get direct link