NiH7Cl2
Alexandria ALEXAlex-ID: agm006200775 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_764_spg2
H3Cl NiH
2024-02-01 08:12:29
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006200775).
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 agm006200775
data_agm006200775
_cell_length_a 6.54722
_cell_length_b 5.85741
_cell_length_c 5.70382
_cell_angle_alpha 124.51926
_cell_angle_beta 49.68660
_cell_angle_gamma 107.61873
_cell_volume 136.71298
_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
H1 H 0.95517 0.95013 0.58599 1.00000
H2 H 0.80398 0.03284 0.72390 1.00000
H3 H 0.65517 0.31844 0.44479 1.00000
H4 H 0.07629 0.38488 0.96769 1.00000
H5 H 0.43861 0.84454 0.47621 1.00000
H6 H 0.58177 0.31115 0.36453 1.00000
H7 H 0.96947 0.42025 0.96684 1.00000
Ni1 Ni 0.86657 0.10777 0.00013 1.00000
Cl1 Cl 0.24166 0.97518 0.88311 1.00000
Cl2 Cl 0.64370 0.71221 0.05497 1.00000
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