Ni6Cl7
Alexandria ALEXAlex-ID: agm005285481 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A6B7_217_spg2
NiCl2 Ni
2023-05-11 01:44:18.118509
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005285481).
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 agm005285481
data_agm005285481
_cell_length_a 6.26927
_cell_length_b 7.37720
_cell_length_c 10.63034
_cell_angle_alpha 88.16678
_cell_angle_beta 90.03427
_cell_angle_gamma 99.64471
_cell_volume 484.44624
_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 0.03957 0.71662 0.03735 1.00000
Ni2 Ni 0.82550 0.94419 0.95243 1.00000
Ni3 Ni 0.61585 0.73831 0.79252 1.00000
Ni4 Ni 0.38415 0.26169 0.20748 1.00000
Ni5 Ni 0.50000 0.50000 0.50000 1.00000
Ni6 Ni 0.50000 0.00000 0.50000 1.00000
Ni7 Ni 0.96043 0.28338 0.96265 1.00000
Ni8 Ni 0.17450 0.05581 0.04757 1.00000
Ni9 Ni 0.11026 0.67251 0.66599 1.00000
Ni10 Ni 0.26791 0.19531 0.84676 1.00000
Ni11 Ni 0.88974 0.32749 0.33401 1.00000
Ni12 Ni 0.73209 0.80469 0.15324 1.00000
Cl1 Cl 0.92085 0.12875 0.78705 1.00000
Cl2 Cl 0.63685 0.53005 0.28417 1.00000
Cl3 Cl 0.61706 0.04399 0.28101 1.00000
Cl4 Cl 0.78837 0.75333 0.59350 1.00000
Cl5 Cl 0.71944 0.27840 0.53079 1.00000
Cl6 Cl 0.48481 0.75586 0.99782 1.00000
Cl7 Cl 0.51519 0.24414 0.00218 1.00000
Cl8 Cl 0.36315 0.46995 0.71583 1.00000
Cl9 Cl 0.38294 0.95601 0.71899 1.00000
Cl10 Cl 0.07950 0.41349 0.14027 1.00000
Cl11 Cl 0.07915 0.87125 0.21295 1.00000
Cl12 Cl 0.28056 0.72160 0.46921 1.00000
Cl13 Cl 0.21163 0.24667 0.40650 1.00000
Cl14 Cl 0.92050 0.58651 0.85973 1.00000
