SmH3Cl7
Alexandria ALEXAlex-ID: agm007325080 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C7_519_spg8
HCl5 HCl SmCl3
2024-04-17 19:16:55.800059
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007325080).
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 agm007325080
data_agm007325080
_cell_length_a 7.13990
_cell_length_b 7.13990
_cell_length_c 6.90643
_cell_angle_alpha 78.38780
_cell_angle_beta 78.38780
_cell_angle_gamma 105.75390
_cell_volume 319.45062
_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 0.87437 0.87437 0.17903 1.00000
H1 H 0.89554 0.36626 0.20958 1.00000
H2 H 0.51818 0.51818 0.79888 1.00000
H3 H 0.36626 0.89554 0.20958 1.00000
Cl1 Cl 0.94049 0.59603 0.00177 1.00000
Cl2 Cl 0.41627 0.41627 0.00378 1.00000
Cl3 Cl 0.85979 0.19803 0.37090 1.00000
Cl4 Cl 0.63032 0.63032 0.52649 1.00000
Cl5 Cl 0.59603 0.94049 0.00177 1.00000
Cl6 Cl 0.17336 0.17336 0.85946 1.00000
Cl7 Cl 0.19803 0.85979 0.37090 1.00000
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