Ni2Hg2Cl
Alexandria ALEXAlex-ID: agm005407035 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_5_spg139
HgCl Ni Hg
2023-03-17 12:25:01.228376
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005407035).
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 agm005407035
data_agm005407035
_cell_length_a 6.22885
_cell_length_b 6.22885
_cell_length_c 6.22885
_cell_angle_alpha 139.66705
_cell_angle_beta 139.66705
_cell_angle_gamma 58.35918
_cell_volume 100.31146
_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 0.60805 0.60805 0.00000 1.00000
Ni2 Ni 0.39195 0.39195 0.00000 1.00000
Hg1 Hg 0.25000 0.75000 0.50000 1.00000
Hg2 Hg 0.75000 0.25000 0.50000 1.00000
Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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