BaNp2(NiS3)2
Alexandria ALEXAlex-ID: agm004575892 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D6_262_spg2
Np3S5 BaNpS3 Ni3S2
2022-06-25 02:55:43.213429
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004575892).
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 agm004575892
data_agm004575892
_cell_length_a 7.10740
_cell_length_b 7.06643
_cell_length_c 7.54696
_cell_angle_alpha 120.62260
_cell_angle_beta 90.61106
_cell_angle_gamma 60.54923
_cell_volume 269.09428
_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
Ba1 Ba 0.50000 0.00000 0.50000 1.00000
Np1 Np 0.82869 0.34333 0.82642 1.00000
Np2 Np 0.17131 0.65667 0.17358 1.00000
Ni1 Ni 0.19004 0.77755 0.83749 1.00000
Ni2 Ni 0.80996 0.22245 0.16251 1.00000
S1 S 0.40486 0.79760 0.04836 1.00000
S2 S 0.95678 0.43716 0.17780 1.00000
S3 S 0.19536 0.82719 0.57664 1.00000
S4 S 0.04322 0.56284 0.82220 1.00000
S5 S 0.80464 0.17281 0.42336 1.00000
S6 S 0.59514 0.20240 0.95164 1.00000
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