Ni(HgI3)2
Alexandria ALEXAlex-ID: agm005688947 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_2967_spg2
HgI2 NiI2
2023-07-09 01:28:27.168465
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005688947).
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 agm005688947
data_agm005688947
_cell_length_a 4.62269
_cell_length_b 8.07888
_cell_length_c 11.53373
_cell_angle_alpha 102.37573
_cell_angle_beta 86.21985
_cell_angle_gamma 118.97482
_cell_volume 367.70736
_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 0.00000 0.00000 0.50000 1.00000
Hg1 Hg 0.42730 0.59589 0.75052 1.00000
Hg2 Hg 0.57270 0.40411 0.24948 1.00000
I1 I 0.07490 0.17848 0.71451 1.00000
I2 I 0.00404 0.27505 0.10176 1.00000
I3 I 0.99596 0.72495 0.89824 1.00000
I4 I 0.43389 0.74490 0.54445 1.00000
I5 I 0.56611 0.25510 0.45555 1.00000
I6 I 0.92510 0.82152 0.28549 1.00000
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