Sm3(NCl)2
Alexandria ALEXAlex-ID: agm003306205 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3_98_spg12
Sm2NCl2 SmN
2022-02-03 19:24:40.023434
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003306205).
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 agm003306205
data_agm003306205
_cell_length_a 3.55148
_cell_length_b 6.30312
_cell_length_c 7.16500
_cell_angle_alpha 99.30308
_cell_angle_beta 89.97000
_cell_angle_gamma 106.29627
_cell_volume 151.75217
_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 0.00000 0.00000 0.00000 1.00000
Sm2 Sm 0.77177 0.54441 0.20679 1.00000
Sm3 Sm 0.22823 0.45559 0.79321 1.00000
N1 N 0.63554 0.27095 0.93295 1.00000
N2 N 0.36446 0.72905 0.06705 1.00000
Cl1 Cl 0.87652 0.75313 0.62103 1.00000
Cl2 Cl 0.12348 0.24687 0.37897 1.00000
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