Ni(SeS3)2
Alexandria ALEXAlex-ID: agm005673601 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_3325_spg2
Ni3S4 SeS7 Se
2023-07-10 12:43:22.886651
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005673601).
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 agm005673601
data_agm005673601
_cell_length_a 4.55185
_cell_length_b 12.09178
_cell_length_c 13.77682
_cell_angle_alpha 149.55556
_cell_angle_beta 86.43651
_cell_angle_gamma 116.60927
_cell_volume 240.10928
_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 0.50000 0.50000 0.00000 1.00000
Se1 Se 0.87214 0.27400 0.93366 1.00000
Se2 Se 0.12786 0.72600 0.06634 1.00000
S1 S 0.15166 0.72731 0.81362 1.00000
S2 S 0.84834 0.27269 0.18638 1.00000
S3 S 0.83781 0.96526 0.41943 1.00000
S4 S 0.08560 0.23259 0.04004 1.00000
S5 S 0.16219 0.03474 0.58057 1.00000
S6 S 0.91440 0.76741 0.95996 1.00000
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