HgHI2
Alexandria ALEXAlex-ID: agm005653642 · Space group: P2/c (#13)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_8881_spg13
H9I HgHI HgI2
2023-07-10 04:27:44.275797
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005653642).
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 agm005653642
data_agm005653642
_cell_length_a 7.69871
_cell_length_b 10.82779
_cell_length_c 8.37330
_cell_angle_alpha 100.96138
_cell_angle_beta 89.99999
_cell_angle_gamma 90.00000
_cell_volume 685.26383
_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
Hg1 Hg 0.16244 0.64289 0.64241 1.00000
Hg2 Hg 0.83756 0.35711 0.35759 1.00000
Hg3 Hg 0.16244 0.85711 0.85759 1.00000
Hg4 Hg 0.83756 0.14289 0.14241 1.00000
H1 H 0.24274 0.02812 0.41350 1.00000
H2 H 0.75726 0.97188 0.58650 1.00000
H3 H 0.24274 0.47188 0.08650 1.00000
H4 H 0.75726 0.52812 0.91350 1.00000
I1 I 0.75314 0.94751 0.88966 1.00000
I2 I 0.24686 0.05249 0.11034 1.00000
I3 I 0.75314 0.55249 0.61034 1.00000
I4 I 0.24686 0.44751 0.38966 1.00000
I5 I 0.74605 0.57645 0.11356 1.00000
I6 I 0.25395 0.42355 0.88644 1.00000
I7 I 0.74605 0.92355 0.38644 1.00000
I8 I 0.25395 0.07645 0.61356 1.00000
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