Si2H3Pd
Alexandria ALEXAlex-ID: agm007376505 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_1758_spg2
SiH4 Si SiPd
2024-02-07 23:42:47
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007376505).
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 agm007376505
data_agm007376505
_cell_length_a 4.46763
_cell_length_b 5.24371
_cell_length_c 6.18230
_cell_angle_alpha 92.76172
_cell_angle_beta 72.16861
_cell_angle_gamma 102.76654
_cell_volume 134.43712
_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 0.71761 0.91796 0.03315 1.00000
Si2 Si 0.28239 0.08204 0.96685 1.00000
Si3 Si 0.88338 0.29703 0.37179 1.00000
Si4 Si 0.11662 0.70297 0.62821 1.00000
H1 H 0.62353 0.64111 0.11747 1.00000
H2 H 0.00912 0.48514 0.17201 1.00000
H3 H 0.25104 0.48038 0.45055 1.00000
H4 H 0.74896 0.51962 0.54945 1.00000
H5 H 0.99088 0.51486 0.82799 1.00000
H6 H 0.37647 0.35889 0.88253 1.00000
Pd1 Pd 0.66592 0.91635 0.64030 1.00000
Pd2 Pd 0.33408 0.08365 0.35970 1.00000
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