Ni3H6SO3
Alexandria ALEXAlex-ID: agm005263716 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3D6_31_spg1
Ni3S2 H2O Ni
2023-05-06 18:57:57.159509
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005263716).
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 agm005263716
data_agm005263716
_cell_length_a 4.51524
_cell_length_b 6.66438
_cell_length_c 6.23078
_cell_angle_alpha 96.71046
_cell_angle_beta 103.50012
_cell_angle_gamma 128.72412
_cell_volume 133.42005
_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 0.15882 0.19064 0.58697 1.00000
Ni2 Ni 0.69774 0.13302 0.15137 1.00000
Ni3 Ni 0.57977 0.55127 0.00128 1.00000
H1 H 0.20492 0.43252 0.78051 1.00000
H2 H 0.13298 0.35384 0.39578 1.00000
H3 H 0.90528 0.53347 0.68560 1.00000
H4 H 0.43150 0.71533 0.48826 1.00000
H5 H 0.79909 0.57881 0.62715 1.00000
H6 H 0.12622 0.07055 0.95100 1.00000
S1 S 0.18971 0.91993 0.31115 1.00000
O1 O 0.81820 0.91136 0.06685 1.00000
O2 O 0.39458 0.19207 0.92215 1.00000
O3 O 0.56118 0.90752 0.54160 1.00000
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