Zn3(H4Ir)2
Alexandria ALEXAlex-ID: agm006409265 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C8_659_spg12
ZnH5Ir Zn2H5Ir Ir
2024-03-01 01:41:53.204356
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006409265).
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 agm006409265
data_agm006409265
_cell_length_a 4.41911
_cell_length_b 4.78321
_cell_length_c 8.28309
_cell_angle_alpha 51.05423
_cell_angle_beta 90.38518
_cell_angle_gamma 90.46760
_cell_volume 136.16533
_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 0.00000 0.00000 0.50000 1.00000
Zn2 Zn 0.01152 0.98629 0.15500 1.00000
Zn3 Zn 0.98848 0.01371 0.84500 1.00000
H1 H 0.40743 0.08723 0.82970 1.00000
H2 H 0.59257 0.91277 0.17030 1.00000
H3 H 0.35814 0.28679 0.16510 1.00000
H4 H 0.64186 0.71321 0.83490 1.00000
H5 H 0.71605 0.49140 0.56408 1.00000
H6 H 0.38072 0.75751 0.63696 1.00000
H7 H 0.61928 0.24249 0.36304 1.00000
H8 H 0.28395 0.50860 0.43592 1.00000
Ir1 Ir 0.48784 0.89691 0.36519 1.00000
Ir2 Ir 0.51216 0.10309 0.63481 1.00000
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