SmNiH6
Alexandria ALEXAlex-ID: agm076233053 · Space group: P-6 (#174)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_41_spg38
SmH3 Sm(NiH3)2 H2
2025-06-26 03:37:41
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm076233053).
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 agm076233053
data_agm076233053
_cell_length_a 3.53454
_cell_length_b 4.56460
_cell_length_c 4.56668
_cell_angle_alpha 59.98262
_cell_angle_beta 89.98605
_cell_angle_gamma 89.98781
_cell_volume 63.79557
_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 0.34383 0.96844 0.71916 1.00000
Ni1 Ni 0.84327 0.63533 0.38544 1.00000
H1 H 0.84385 0.97799 0.03983 1.00000
H2 H 0.84375 0.63878 0.72775 1.00000
H3 H 0.34365 0.63512 0.38557 1.00000
H4 H 0.23283 0.30250 0.05166 1.00000
H5 H 0.45518 0.30254 0.05162 1.00000
H6 H 0.84365 0.28930 0.38898 1.00000
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