In3Hg5I4
Alexandria ALEXAlex-ID: agm005693394 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C5_47_spg12
InI2 Hg InI
2023-06-29 13:51:57.329458
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005693394).
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 agm005693394
data_agm005693394
_cell_length_a 5.52723
_cell_length_b 9.59880
_cell_length_c 10.48142
_cell_angle_alpha 70.65073
_cell_angle_beta 74.70975
_cell_angle_gamma 73.26418
_cell_volume 493.66214
_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 0.34935 0.97311 0.32817 1.00000
In2 In 0.00000 0.50000 0.50000 1.00000
In3 In 0.65065 0.02689 0.67183 1.00000
Hg1 Hg 0.59083 0.83843 0.97991 1.00000
Hg2 Hg 0.50000 0.50000 0.50000 1.00000
Hg3 Hg 0.25188 0.50971 0.98650 1.00000
Hg4 Hg 0.74812 0.49029 0.01350 1.00000
Hg5 Hg 0.40917 0.16157 0.02009 1.00000
I1 I 0.00143 0.22621 0.77091 1.00000
I2 I 0.27268 0.78864 0.66601 1.00000
I3 I 0.72732 0.21136 0.33399 1.00000
I4 I 0.99857 0.77379 0.22909 1.00000
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