Sm6B2NCl3
Alexandria ALEXAlex-ID: agm004635490 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_175_spg12
Sm2B5 Sm3BCl3 Sm2NCl2 Sm
2022-06-26 10:52:31.567426
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004635490).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm004635490
data_agm004635490
_cell_length_a 6.59477
_cell_length_b 6.59477
_cell_length_c 7.33086
_cell_angle_alpha 98.61640
_cell_angle_beta 98.61640
_cell_angle_gamma 120.01705
_cell_volume 263.37332
_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 0.93487 0.60986 0.80413 1.00000
Sm2 Sm 0.74059 0.74059 0.19606 1.00000
Sm3 Sm 0.06513 0.39014 0.19587 1.00000
Sm4 Sm 0.60986 0.93487 0.80413 1.00000
Sm5 Sm 0.25941 0.25941 0.80394 1.00000
Sm6 Sm 0.39014 0.06513 0.19587 1.00000
B1 B 0.33355 0.66645 0.00000 1.00000
B2 B 0.66645 0.33355 0.00000 1.00000
N1 N 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.17024 0.82976 0.50000 1.00000
Cl2 Cl 0.82976 0.17024 0.50000 1.00000
Cl3 Cl 0.50000 0.50000 0.50000 1.00000
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