Si2HgI
Alexandria ALEXAlex-ID: agm002019953 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_6564_spg1
Si Hg SiI3
2021-11-13 07:09:08.432725
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002019953).
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 agm002019953
data_agm002019953
_cell_length_a 5.05762
_cell_length_b 5.15823
_cell_length_c 10.15428
_cell_angle_alpha 91.79837
_cell_angle_beta 94.09036
_cell_angle_gamma 96.74433
_cell_volume 262.19438
_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
Si1 Si 0.41698 0.87011 0.60765 1.00000
Si2 Si 0.48772 0.48871 0.48618 1.00000
Si3 Si 0.13737 0.13659 0.49090 1.00000
Si4 Si 0.77067 0.22762 0.60692 1.00000
Hg1 Hg 0.11537 0.55687 0.74756 1.00000
Hg2 Hg 0.54917 0.51426 0.24545 1.00000
I1 I 0.56955 0.49416 0.97162 1.00000
I2 I 0.02981 0.99958 0.24669 1.00000
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