Zn3H4Ir3
Alexandria ALEXAlex-ID: agm006363641 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B3C4_39_spg8
Zn2H5Ir Ir ZnIr
2024-02-24 13:44:06
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006363641).
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 agm006363641
data_agm006363641
_cell_length_a 4.97523
_cell_length_b 5.00729
_cell_length_c 5.68482
_cell_angle_alpha 107.19766
_cell_angle_beta 106.65350
_cell_angle_gamma 108.80848
_cell_volume 116.08443
_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 0.90412 0.54532 0.11887 1.00000
Zn2 Zn 0.87807 0.50780 0.61291 1.00000
Zn3 Zn 0.40093 0.02460 0.11793 1.00000
H1 H 0.84059 0.94763 0.46272 1.00000
H2 H 0.81357 0.95646 0.92917 1.00000
H3 H 0.29718 0.36898 0.91284 1.00000
H4 H 0.46298 0.81652 0.57471 1.00000
Ir1 Ir 0.46874 0.59578 0.27110 1.00000
Ir2 Ir 0.46024 0.59682 0.76049 1.00000
Ir3 Ir 0.99190 0.13433 0.28253 1.00000
Get direct link