ZnHg2H6Ir
Alexandria ALEXAlex-ID: agm007245973 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_1990_spg1
HgH4 Hg ZnIr
2024-03-16 02:26:17.684736
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007245973).
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
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# CIF generated by HEAS from Alexandria entry agm007245973
data_agm007245973
_cell_length_a 4.82162
_cell_length_b 5.57145
_cell_length_c 5.72972
_cell_angle_alpha 92.85312
_cell_angle_beta 75.37311
_cell_angle_gamma 84.42472
_cell_volume 147.78484
_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
Zn1 Zn 0.01155 0.91434 0.95245 1.00000
Hg1 Hg 0.39204 0.39978 0.41358 1.00000
Hg2 Hg 0.80441 0.60771 0.60577 1.00000
H1 H 0.67695 0.23119 0.00362 1.00000
H2 H 0.60997 0.01146 0.69629 1.00000
H3 H 0.34294 0.73154 0.97888 1.00000
H4 H 0.26363 0.20327 0.92062 1.00000
H5 H 0.25561 0.06304 0.26160 1.00000
H6 H 0.65558 0.84588 0.17661 1.00000
Ir1 Ir 0.49125 0.99677 0.99264 1.00000
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