InHgCl2
Alexandria ALEXAlex-ID: agm005697993 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_9094_spg74
InCl2 Hg
2023-07-12 00:01:08.101426
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005697993).
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 agm005697993
data_agm005697993
_cell_length_a 7.45816
_cell_length_b 3.62206
_cell_length_c 20.33390
_cell_angle_alpha 89.99924
_cell_angle_beta 90.00004
_cell_angle_gamma 90.00000
_cell_volume 549.29802
_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 0.99992 0.24991 0.63560 1.00000
In2 In 0.00008 0.75009 0.36440 1.00000
In3 In 0.49992 0.25009 0.86440 1.00000
In4 In 0.50008 0.74991 0.13560 1.00000
Hg1 Hg 0.25005 0.74846 0.24997 1.00000
Hg2 Hg 0.74995 0.25154 0.75003 1.00000
Hg3 Hg 0.75005 0.75154 0.25003 1.00000
Hg4 Hg 0.24995 0.24846 0.74997 1.00000
Cl1 Cl 0.72411 0.75058 0.91045 1.00000
Cl2 Cl 0.27589 0.24942 0.08955 1.00000
Cl3 Cl 0.22411 0.74942 0.58955 1.00000
Cl4 Cl 0.77589 0.25058 0.41045 1.00000
Cl5 Cl 0.72432 0.25043 0.08962 1.00000
Cl6 Cl 0.27568 0.74957 0.91038 1.00000
Cl7 Cl 0.22432 0.24957 0.41038 1.00000
Cl8 Cl 0.77568 0.75043 0.58962 1.00000
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