HgH6Ir
Alexandria ALEXAlex-ID: agm079364809 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_2220_spg44
HgH4 H2 Ir
2025-06-26 16:48:49
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079364809).
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 agm079364809
data_agm079364809
_cell_length_a 3.99902
_cell_length_b 5.48362
_cell_length_c 5.29008
_cell_angle_alpha 77.50492
_cell_angle_beta 114.92750
_cell_angle_gamma 110.15013
_cell_volume 98.41523
_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 0.48615 0.63443 0.27697 1.00000
H1 H 0.16084 0.83211 0.37545 1.00000
H2 H 0.53483 0.51146 0.97514 1.00000
H3 H 0.07667 0.39620 0.61250 1.00000
H4 H 0.63793 0.99257 0.78947 1.00000
H5 H 0.89487 0.67887 0.73830 1.00000
H6 H 0.41198 0.01032 0.78130 1.00000
Ir1 Ir 0.29674 0.69403 0.70087 1.00000
Get direct link