In2Hg3I
Alexandria ALEXAlex-ID: agm005809103 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_6_spg12
In Hg InI
2023-08-18 12:18:33.366099
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005809103).
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 agm005809103
data_agm005809103
_cell_length_a 4.62541
_cell_length_b 9.38648
_cell_length_c 10.04336
_cell_angle_alpha 114.06898
_cell_angle_beta 89.99998
_cell_angle_gamma 104.26393
_cell_volume 383.36352
_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
In1 In 0.50261 0.00521 0.84744 1.00000
In2 In 0.49739 0.99479 0.15256 1.00000
In3 In 0.78084 0.56168 0.24234 1.00000
In4 In 0.21916 0.43832 0.75766 1.00000
Hg1 Hg 0.31695 0.63390 0.57250 1.00000
Hg2 Hg 0.95051 0.90101 0.61233 1.00000
Hg3 Hg 0.59349 0.18699 0.64731 1.00000
Hg4 Hg 0.40651 0.81301 0.35269 1.00000
Hg5 Hg 0.04949 0.09899 0.38767 1.00000
Hg6 Hg 0.68305 0.36610 0.42750 1.00000
I1 I 0.85002 0.70004 0.96815 1.00000
I2 I 0.14998 0.29996 0.03185 1.00000
Get direct link