BaSmNiS3
Alexandria ALEXAlex-ID: agm002353687 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_0_spg63
Ba(SmS2)2 BaS Ni3S2 Ni
2019-03-05 00:59:44
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002353687).
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 agm002353687
data_agm002353687
_cell_length_a 4.01548
_cell_length_b 7.10178
_cell_length_c 10.46611
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 106.43041
_cell_volume 286.27480
_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
Ni1 Ni 0.47277 0.94697 0.75000 1.00000
Ni2 Ni 0.52723 0.05303 0.25000 1.00000
S1 S 0.36782 0.73589 0.92555 1.00000
S2 S 0.93571 0.87074 0.25000 1.00000
S3 S 0.63218 0.26411 0.42555 1.00000
S4 S 0.63218 0.26411 0.07445 1.00000
S5 S 0.36782 0.73589 0.57445 1.00000
S6 S 0.06429 0.12926 0.75000 1.00000
Ba1 Ba 0.25650 0.51267 0.25000 1.00000
Ba2 Ba 0.74350 0.48733 0.75000 1.00000
Sm1 Sm 0.00000 0.00000 0.50000 1.00000
Sm2 Sm 0.00000 0.00000 0.00000 1.00000
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