ScCu2H8Pd
Alexandria ALEXAlex-ID: agm007406857 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_405_spg2
CuH4 ScH3 Sc(HPd)4 Cu
2025-05-27 08:47:21
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007406857).
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 agm007406857
data_agm007406857
_cell_length_a 3.38573
_cell_length_b 5.08402
_cell_length_c 6.88886
_cell_angle_alpha 64.21851
_cell_angle_beta 94.84467
_cell_angle_gamma 73.06599
_cell_volume 99.02978
_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 0.50000 0.50000 0.50000 1.00000
Cu1 Cu 0.04040 0.36295 0.22088 1.00000
Cu2 Cu 0.95960 0.63705 0.77912 1.00000
H1 H 0.11191 0.26333 0.48968 1.00000
H2 H 0.54892 0.35631 0.25632 1.00000
H3 H 0.88809 0.73667 0.51032 1.00000
H4 H 0.22025 0.02057 0.22205 1.00000
H5 H 0.77975 0.97943 0.77795 1.00000
H6 H 0.88328 0.72226 0.21127 1.00000
H7 H 0.11672 0.27774 0.78873 1.00000
H8 H 0.45108 0.64369 0.74368 1.00000
Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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