SmBH6
Alexandria ALEXAlex-ID: agm076138086 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_46_spg2
SmH3 Sm(BH4)3
2025-06-25 20:52:10
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm076138086).
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 agm076138086
data_agm076138086
_cell_length_a 5.72103
_cell_length_b 3.86745
_cell_length_c 3.86537
_cell_angle_alpha 61.47595
_cell_angle_beta 68.48618
_cell_angle_gamma 67.80058
_cell_volume 67.72406
_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 0.52662 0.91980 0.80270 1.00000
B1 B 0.96229 0.09229 0.96422 1.00000
H1 H 0.49857 0.59866 0.47936 1.00000
H2 H 0.03874 0.28895 0.04951 1.00000
H3 H 0.41017 0.30319 0.18436 1.00000
H4 H 0.13309 0.89719 0.77673 1.00000
H5 H 0.81819 0.31452 0.72882 1.00000
H6 H 0.86234 0.83541 0.26430 1.00000
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