Zr2H8Ir3
Alexandria ALEXAlex-ID: agm006345249 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C8_661_spg12
ZrH3Ir Zr2HIr6 H2
2024-02-25 05:14:02
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006345249).
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 agm006345249
data_agm006345249
_cell_length_a 5.33516
_cell_length_b 5.33516
_cell_length_c 4.79754
_cell_angle_alpha 72.80548
_cell_angle_beta 72.80548
_cell_angle_gamma 64.29192
_cell_volume 115.29705
_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
Zr1 Zr 0.68578 0.68578 0.34176 1.00000
Zr2 Zr 0.31422 0.31422 0.65824 1.00000
H1 H 0.35843 0.35843 0.08432 1.00000
H2 H 0.64157 0.64157 0.91568 1.00000
H3 H 0.89095 0.89095 0.90039 1.00000
H4 H 0.10905 0.10905 0.09961 1.00000
H5 H 0.32639 0.93763 0.58502 1.00000
H6 H 0.93763 0.32639 0.58502 1.00000
H7 H 0.06237 0.67361 0.41498 1.00000
H8 H 0.67361 0.06237 0.41498 1.00000
Ir1 Ir 0.00000 0.00000 0.50000 1.00000
Ir2 Ir 0.73734 0.26266 0.00000 1.00000
Ir3 Ir 0.26266 0.73734 0.00000 1.00000
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