Ni2ClO3
Alexandria ALEXAlex-ID: agm005259172 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_102_spg62
Ni(ClO3)2 NiCl2 NiO
2023-05-09 23:02:52.286450
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005259172).
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 agm005259172
data_agm005259172
_cell_length_a 5.73500
_cell_length_b 6.30602
_cell_length_c 8.29672
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 300.05096
_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 0.50000 0.00000 0.50000 1.00000
Ni2 Ni 0.00000 0.50000 0.00000 1.00000
Ni3 Ni 0.50000 0.50000 0.50000 1.00000
Ni4 Ni 0.00000 0.00000 0.00000 1.00000
Ni5 Ni 0.30424 0.75000 0.75572 1.00000
Ni6 Ni 0.80424 0.75000 0.74428 1.00000
Ni7 Ni 0.69576 0.25000 0.24428 1.00000
Ni8 Ni 0.19576 0.25000 0.25572 1.00000
Cl1 Cl 0.32621 0.75000 0.03020 1.00000
Cl2 Cl 0.82621 0.75000 0.46980 1.00000
Cl3 Cl 0.67379 0.25000 0.96980 1.00000
Cl4 Cl 0.17379 0.25000 0.53020 1.00000
O1 O 0.31192 0.75000 0.52636 1.00000
O2 O 0.81192 0.75000 0.97364 1.00000
O3 O 0.68808 0.25000 0.47364 1.00000
O4 O 0.18808 0.25000 0.02636 1.00000
O5 O 0.05060 0.94668 0.77466 1.00000
O6 O 0.55060 0.55332 0.72534 1.00000
O7 O 0.94940 0.44668 0.22534 1.00000
O8 O 0.44940 0.05332 0.27466 1.00000
O9 O 0.94940 0.05332 0.22534 1.00000
O10 O 0.44940 0.44668 0.27466 1.00000
O11 O 0.05060 0.55332 0.77466 1.00000
O12 O 0.55060 0.94668 0.72534 1.00000
