SmNbSN2
Alexandria ALEXAlex-ID: agm052000656 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_29_spg11
Sm2S3 Sm(NbN2)2 Nb5N6 N2
2025-02-02 11:56:08
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm052000656).
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 agm052000656
data_agm052000656
_cell_length_a 6.32978
_cell_length_b 4.08075
_cell_length_c 7.56693
_cell_angle_alpha 90.00000
_cell_angle_beta 85.27267
_cell_angle_gamma 90.00000
_cell_volume 194.79070
_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 0.78164 0.25000 0.61542 1.00000
Sm2 Sm 0.21836 0.75000 0.38458 1.00000
Nb1 Nb 0.91036 0.25000 0.15340 1.00000
Nb2 Nb 0.08964 0.75000 0.84660 1.00000
S1 S 0.55346 0.25000 0.27870 1.00000
S2 S 0.44654 0.75000 0.72130 1.00000
N1 N 0.95268 0.75000 0.63204 1.00000
N2 N 0.04732 0.25000 0.36796 1.00000
N3 N 0.98792 0.75000 0.12055 1.00000
N4 N 0.01208 0.25000 0.87945 1.00000
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