NiBClO2
Alexandria ALEXAlex-ID: agm005014407 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_1622_spg11
Ni3(BO3)2 Ni3B7ClO13 NiCl2
2022-07-03 22:45:03.707510
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005014407).
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 agm005014407
data_agm005014407
_cell_length_a 4.55730
_cell_length_b 5.94811
_cell_length_c 5.49807
_cell_angle_alpha 90.01681
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 149.03788
_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 0.75000 0.15046 0.60422 1.00000
Ni2 Ni 0.25000 0.84954 0.39578 1.00000
B1 B 0.25000 0.96499 0.86360 1.00000
B2 B 0.75000 0.03501 0.13640 1.00000
Cl1 Cl 0.75000 0.35865 0.24719 1.00000
Cl2 Cl 0.25000 0.64135 0.75281 1.00000
O1 O 0.75000 0.98965 0.90154 1.00000
O2 O 0.25000 0.01035 0.09846 1.00000
O3 O 0.25000 0.09168 0.65396 1.00000
O4 O 0.75000 0.90832 0.34604 1.00000
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