Sm3I2Cl7
Alexandria ALEXAlex-ID: agm101192570 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C7_1159_spg1
SmI3 SmCl3
2025-05-15 21:00:43
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101192570).
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 agm101192570
data_agm101192570
_cell_length_a 7.75825
_cell_length_b 8.10689
_cell_length_c 8.17210
_cell_angle_alpha 85.46497
_cell_angle_beta 90.70898
_cell_angle_gamma 57.78954
_cell_volume 432.61407
_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 0.30624 0.09066 0.00337 1.00000
Sm2 Sm 0.03730 0.18041 0.47671 1.00000
Sm3 Sm 0.74413 0.71455 0.60949 1.00000
I1 I 0.37211 0.40928 0.95747 1.00000
I2 I 0.76240 0.78317 0.98421 1.00000
Cl1 Cl 0.64229 0.49842 0.44027 1.00000
Cl2 Cl 0.33400 0.89524 0.72047 1.00000
Cl3 Cl 0.85223 0.97971 0.56477 1.00000
Cl4 Cl 0.94196 0.33279 0.78604 1.00000
Cl5 Cl 0.43293 0.00954 0.34597 1.00000
Cl6 Cl 0.08393 0.49298 0.44544 1.00000
Cl7 Cl 0.99048 0.11324 0.16580 1.00000
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