Hg3IrO6
Alexandria ALEXAlex-ID: agm005992373 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_354_spg14
Hg2Ir2O7 HgO5 HgO
2023-10-12 08:27:51
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005992373).
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 agm005992373
data_agm005992373
_cell_length_a 5.42479
_cell_length_b 5.38682
_cell_length_c 10.05562
_cell_angle_alpha 90.00000
_cell_angle_beta 86.76471
_cell_angle_gamma 90.00000
_cell_volume 293.38057
_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 0.48289 0.05130 0.75820 1.00000
Hg2 Hg 0.50000 0.50000 0.00000 1.00000
Hg3 Hg 0.51711 0.94870 0.24180 1.00000
Hg4 Hg 0.98289 0.44870 0.25820 1.00000
Hg5 Hg 0.00000 0.00000 0.50000 1.00000
Hg6 Hg 0.01711 0.55130 0.74180 1.00000
Ir1 Ir 0.50000 0.50000 0.50000 1.00000
Ir2 Ir 0.00000 0.00000 0.00000 1.00000
O1 O 0.27242 0.77998 0.92863 1.00000
O2 O 0.34453 0.74570 0.61435 1.00000
O3 O 0.31855 0.62732 0.35588 1.00000
O4 O 0.68145 0.37268 0.64412 1.00000
O5 O 0.65547 0.25430 0.38565 1.00000
O6 O 0.72758 0.22002 0.07137 1.00000
O7 O 0.77242 0.72002 0.42863 1.00000
O8 O 0.84453 0.75430 0.11435 1.00000
O9 O 0.81855 0.87268 0.85588 1.00000
O10 O 0.18145 0.12732 0.14412 1.00000
O11 O 0.15547 0.24570 0.88565 1.00000
O12 O 0.22758 0.27998 0.57137 1.00000
Get direct link