Hg2I
Alexandria ALEXAlex-ID: agm005541244 · Space group: I4_1/amd (#141)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2_2882_spg74
HgI Hg
2023-05-30 13:10:50.708841
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005541244).
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 agm005541244
data_agm005541244
_cell_length_a 4.92202
_cell_length_b 4.92130
_cell_length_c 11.34579
_cell_angle_alpha 102.58566
_cell_angle_beta 102.58388
_cell_angle_gamma 89.42084
_cell_volume 261.57739
_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 0.78091 0.02992 0.06210 1.00000
Hg2 Hg 0.21909 0.97008 0.93790 1.00000
Hg3 Hg 0.47006 0.71908 0.43789 1.00000
Hg4 Hg 0.52994 0.28092 0.56211 1.00000
I1 I 0.12410 0.37580 0.74994 1.00000
I2 I 0.87590 0.62420 0.25006 1.00000
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