Hg3H9I2
Alexandria ALEXAlex-ID: agm006200931 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_1121_spg2
H9I HgHI HgH4
2024-02-07 12:14:53
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006200931).
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 agm006200931
data_agm006200931
_cell_length_a 3.50613
_cell_length_b 4.06693
_cell_length_c 20.05063
_cell_angle_alpha 99.84549
_cell_angle_beta 85.16870
_cell_angle_gamma 119.57369
_cell_volume 244.99621
_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
I1 I 0.99109 0.84276 0.82968 1.00000
I2 I 0.00892 0.15724 0.17032 1.00000
Hg1 Hg 0.23610 0.42534 0.42207 1.00000
Hg2 Hg 0.00000 0.00000 0.00000 1.00000
Hg3 Hg 0.76390 0.57466 0.57792 1.00000
H1 H 0.24312 0.87814 0.32196 1.00000
H2 H 0.73560 0.92632 0.42375 1.00000
H3 H 0.50000 0.00000 0.00000 1.00000
H4 H 0.26441 0.07369 0.57625 1.00000
H5 H 0.79866 0.25223 0.71174 1.00000
H6 H 0.20134 0.74776 0.28826 1.00000
H7 H 0.75687 0.12186 0.67805 1.00000
H8 H 0.00000 0.50000 0.00000 1.00000
H9 H 0.50000 0.50000 0.00000 1.00000
Get direct link