NiSO5
Alexandria ALEXAlex-ID: agm005279302 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_57_spg9
NiO8 NiSO4 SO12
2023-05-06 19:54:38.711351
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005279302).
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 agm005279302
data_agm005279302
_cell_length_a 5.20178
_cell_length_b 5.20178
_cell_length_c 7.31571
_cell_angle_alpha 73.35235
_cell_angle_beta 73.35235
_cell_angle_gamma 99.82937
_cell_volume 174.67947
_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 0.00000 0.00000 0.50000 1.00000
Ni2 Ni 0.00000 0.00000 0.00000 1.00000
S1 S 0.66446 0.33554 0.75000 1.00000
S2 S 0.33554 0.66446 0.25000 1.00000
O1 O 0.07661 0.92339 0.75000 1.00000
O2 O 0.92339 0.07661 0.25000 1.00000
O3 O 0.87922 0.33766 0.84830 1.00000
O4 O 0.66234 0.12078 0.65170 1.00000
O5 O 0.12078 0.66234 0.15170 1.00000
O6 O 0.33766 0.87922 0.34830 1.00000
O7 O 0.72565 0.61492 0.59435 1.00000
O8 O 0.38508 0.27435 0.90565 1.00000
O9 O 0.27435 0.38508 0.40565 1.00000
O10 O 0.61492 0.72565 0.09435 1.00000
Get direct link