Ni3H6SO3
Alexandria ALEXAlex-ID: agm005248948 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3D6_30_spg1
Ni3S2 H2O Ni
2023-05-06 19:49:22.091187
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005248948).
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 agm005248948
data_agm005248948
_cell_length_a 5.82031
_cell_length_b 6.29564
_cell_length_c 5.97247
_cell_angle_alpha 61.29263
_cell_angle_beta 120.60473
_cell_angle_gamma 116.48789
_cell_volume 159.21722
_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 0.82104 0.80072 0.52039 1.00000
Ni2 Ni 0.76423 0.80481 0.97748 1.00000
Ni3 Ni 0.21486 0.50433 0.15441 1.00000
H1 H 0.13610 0.54011 0.55007 1.00000
H2 H 0.36098 0.02383 0.39700 1.00000
H3 H 0.54289 0.23702 0.88433 1.00000
H4 H 0.75353 0.18228 0.52111 1.00000
H5 H 0.42430 0.11944 0.88249 1.00000
H6 H 0.20860 0.44000 0.66293 1.00000
S1 S 0.09442 0.07737 0.24274 1.00000
O1 O 0.59305 0.63708 0.24231 1.00000
O2 O 0.91147 0.63093 0.90780 1.00000
O3 O 0.66485 0.00208 0.56661 1.00000
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