ScCu3(H4Pd)2
Alexandria ALEXAlex-ID: agm006629347 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D8_5_spg160
CuH4 ScH3 Sc(HPd)4 Cu
2025-05-28 05:44:13
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006629347).
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 agm006629347
data_agm006629347
_cell_length_a 5.27118
_cell_length_b 5.27118
_cell_length_c 5.99643
_cell_angle_alpha 58.15136
_cell_angle_beta 121.84864
_cell_angle_gamma 112.76677
_cell_volume 118.85269
_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 0.12468 0.87532 0.40823 1.00000
Cu1 Cu 0.47011 0.99431 0.00179 1.00000
Cu2 Cu 0.00569 0.52989 0.00179 1.00000
Cu3 Cu 0.52350 0.47650 0.04492 1.00000
H1 H 0.79239 0.20761 0.22569 1.00000
H2 H 0.27610 0.72390 0.82467 1.00000
H3 H 0.77448 0.22552 0.78483 1.00000
H4 H 0.26523 0.30445 0.72776 1.00000
H5 H 0.69555 0.73477 0.72776 1.00000
H6 H 0.28474 0.30280 0.22293 1.00000
H7 H 0.69720 0.71526 0.22293 1.00000
H8 H 0.24646 0.75354 0.20706 1.00000
Pd1 Pd 0.87539 0.12461 0.59008 1.00000
Pd2 Pd 0.51402 0.48598 0.53289 1.00000
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