NiSO9
Alexandria ALEXAlex-ID: agm005508465 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC9_8_spg146
NiO8 NiSO4 SO12
2023-03-15 11:02:46.230715
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005508465).
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 agm005508465
data_agm005508465
_cell_length_a 5.90643
_cell_length_b 5.90643
_cell_length_c 5.90643
_cell_angle_alpha 98.35925
_cell_angle_beta 98.35925
_cell_angle_gamma 98.35925
_cell_volume 198.75643
_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 0.99216 0.99216 0.99216 1.00000
S1 S 0.46367 0.46367 0.46367 1.00000
O1 O 0.61803 0.29728 0.47517 1.00000
O2 O 0.29728 0.47517 0.61803 1.00000
O3 O 0.47517 0.61803 0.29728 1.00000
O4 O 0.07617 0.91123 0.71088 1.00000
O5 O 0.91123 0.71088 0.07617 1.00000
O6 O 0.71088 0.07617 0.91123 1.00000
O7 O 0.29121 0.94441 0.02379 1.00000
O8 O 0.94441 0.02379 0.29121 1.00000
O9 O 0.02379 0.29121 0.94441 1.00000
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