ScH3Pd
Alexandria ALEXAlex-ID: agm007421979 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_174_spg12
Sc(HPd)4 ScH3 Sc2HPd6
2025-05-26 21:41:31
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007421979).
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 agm007421979
data_agm007421979
_cell_length_a 4.59201
_cell_length_b 4.59923
_cell_length_c 5.66331
_cell_angle_alpha 65.85701
_cell_angle_beta 65.91821
_cell_angle_gamma 59.69122
_cell_volume 91.08862
_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
Sc1 Sc 0.89686 0.89648 0.31414 1.00000
Sc2 Sc 0.10314 0.10352 0.68586 1.00000
H1 H 0.39388 0.87956 0.33276 1.00000
H2 H 0.87802 0.39727 0.32916 1.00000
H3 H 0.60849 0.60701 0.66514 1.00000
H4 H 0.12198 0.60273 0.67084 1.00000
H5 H 0.60612 0.12044 0.66724 1.00000
H6 H 0.39151 0.39299 0.33486 1.00000
Pd1 Pd 0.70169 0.70185 0.89333 1.00000
Pd2 Pd 0.29831 0.29815 0.10667 1.00000
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