HgI2
Alexandria ALEXAlex-ID: agm071069004 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2_75_spg62
HgI2
2025-01-26 04:08:59
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071069004).
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 agm071069004
data_agm071069004
_cell_length_a 4.50261
_cell_length_b 7.53940
_cell_length_c 17.06328
_cell_angle_alpha 90.08986
_cell_angle_beta 89.91329
_cell_angle_gamma 89.86090
_cell_volume 579.24346
_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 0.74573 0.71500 0.17682 1.00000
Hg2 Hg 0.74696 0.21592 0.32216 1.00000
Hg3 Hg 0.25427 0.28500 0.82318 1.00000
Hg4 Hg 0.25304 0.78408 0.67784 1.00000
I1 I 0.25335 0.16486 0.66616 1.00000
I2 I 0.24922 0.66586 0.83493 1.00000
I3 I 0.74665 0.83514 0.33384 1.00000
I4 I 0.75078 0.33414 0.16507 1.00000
I5 I 0.24672 0.83848 0.08728 1.00000
I6 I 0.24624 0.34095 0.41158 1.00000
I7 I 0.75376 0.65905 0.58842 1.00000
I8 I 0.75328 0.16152 0.91272 1.00000
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