Zn2HgI6
Alexandria ALEXAlex-ID: agm005677403 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_3458_spg2
HgI2 ZnI2
2023-07-10 18:23:32.741988
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005677403).
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 agm005677403
data_agm005677403
_cell_length_a 4.28487
_cell_length_b 10.58111
_cell_length_c 10.01365
_cell_angle_alpha 104.15279
_cell_angle_beta 107.13890
_cell_angle_gamma 75.52955
_cell_volume 412.85699
_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
Zn1 Zn 0.93589 0.66685 0.55140 1.00000
Zn2 Zn 0.06411 0.33315 0.44860 1.00000
Hg1 Hg 0.50000 0.00000 0.00000 1.00000
I1 I 0.37030 0.82531 0.59841 1.00000
I2 I 0.96872 0.18297 0.91992 1.00000
I3 I 0.84592 0.52106 0.29165 1.00000
I4 I 0.03128 0.81703 0.08008 1.00000
I5 I 0.62970 0.17469 0.40159 1.00000
I6 I 0.15408 0.47894 0.70835 1.00000
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