SmCu2H6S
Alexandria ALEXAlex-ID: agm007669262 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_225_spg2
SmHS CuH4 Cu
2024-08-07 22:37:35.648416
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007669262).
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 agm007669262
data_agm007669262
_cell_length_a 4.31965
_cell_length_b 4.77034
_cell_length_c 6.42864
_cell_angle_alpha 118.49117
_cell_angle_beta 114.77138
_cell_angle_gamma 76.57854
_cell_volume 105.62748
_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
Sm1 Sm 0.50000 0.50000 0.00000 1.00000
Cu1 Cu 0.99470 0.20818 0.43411 1.00000
Cu2 Cu 0.00530 0.79182 0.56589 1.00000
H1 H 0.28181 0.03307 0.61917 1.00000
H2 H 0.10095 0.36714 0.09661 1.00000
H3 H 0.70705 0.50591 0.40348 1.00000
H4 H 0.71819 0.96693 0.38083 1.00000
H5 H 0.89905 0.63286 0.90339 1.00000
H6 H 0.29295 0.49409 0.59652 1.00000
S1 S 0.00000 0.00000 0.00000 1.00000
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