AgHgI3
Alexandria ALEXAlex-ID: agm005759832 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_5178_spg12
Ag2HgI4 HgI2
2023-07-02 18:15:59.203149
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005759832).
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 agm005759832
data_agm005759832
_cell_length_a 4.44231
_cell_length_b 7.92674
_cell_length_c 12.23496
_cell_angle_alpha 94.58701
_cell_angle_beta 90.00000
_cell_angle_gamma 106.27275
_cell_volume 412.13252
_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
Ag1 Ag 0.33266 0.66533 0.11982 1.00000
Ag2 Ag 0.66734 0.33467 0.88018 1.00000
Hg1 Hg 0.07746 0.15491 0.27916 1.00000
Hg2 Hg 0.92254 0.84509 0.72084 1.00000
I1 I 0.64021 0.28043 0.41150 1.00000
I2 I 0.35979 0.71957 0.58850 1.00000
I3 I 0.14495 0.28990 0.06765 1.00000
I4 I 0.85505 0.71010 0.93235 1.00000
I5 I 0.88833 0.77667 0.26107 1.00000
I6 I 0.11167 0.22333 0.73893 1.00000
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