Zn3H3Ir4
Alexandria ALEXAlex-ID: agm006353606 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B3C4_31_spg1
Zn2H5Ir Ir ZnIr
2024-02-24 10:18:08
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006353606).
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 agm006353606
data_agm006353606
_cell_length_a 4.61952
_cell_length_b 5.18791
_cell_length_c 5.62527
_cell_angle_alpha 105.88239
_cell_angle_beta 89.95523
_cell_angle_gamma 114.68983
_cell_volume 116.81462
_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 0.14066 0.23967 0.42268 1.00000
Zn2 Zn 0.69002 0.69454 0.03798 1.00000
Zn3 Zn 0.71000 0.71022 0.54879 1.00000
H1 H 0.04372 0.36976 0.78445 1.00000
H2 H 0.37331 0.16892 0.90448 1.00000
H3 H 0.03007 0.36409 0.12829 1.00000
Ir1 Ir 0.62575 0.20265 0.17153 1.00000
Ir2 Ir 0.21378 0.74323 0.80437 1.00000
Ir3 Ir 0.63056 0.20249 0.66065 1.00000
Ir4 Ir 0.20806 0.74539 0.29974 1.00000
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