Cs2NiBrCl5
Alexandria ALEXAlex-ID: agm005167724 · Space group: I4mm (#107)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_207_spg107
Cs2NiCl5 Br
2023-01-19 23:32:32.977592
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005167724).
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 agm005167724
data_agm005167724
_cell_length_a 7.38299
_cell_length_b 7.38299
_cell_length_c 7.38299
_cell_angle_alpha 92.30205
_cell_angle_beta 118.67993
_cell_angle_gamma 118.67993
_cell_volume 289.99015
_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
Cs1 Cs 0.50000 0.25123 0.75123 1.00000
Cs2 Cs 0.50000 0.75123 0.25123 1.00000
Ni1 Ni 1.00000 0.00257 0.00257 1.00000
Br1 Br 0.00000 0.76607 0.76607 1.00000
Cl1 Cl 0.42295 0.21268 0.21268 1.00000
Cl2 Cl 0.57705 0.78972 0.78972 1.00000
Cl3 Cl 0.00000 0.78972 0.21268 1.00000
Cl4 Cl 0.00000 0.21268 0.78972 1.00000
Cl5 Cl 0.00000 0.22414 0.22414 1.00000
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