ZrCu(H4Ir)2
Alexandria ALEXAlex-ID: agm004875762 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_697_spg12
CuH4 Zr2HIr6 ZrH3Ir H2
2023-01-01 22:27:24.815017
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004875762).
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 agm004875762
data_agm004875762
_cell_length_a 4.15265
_cell_length_b 4.73140
_cell_length_c 6.05305
_cell_angle_alpha 62.18221
_cell_angle_beta 69.93895
_cell_angle_gamma 63.97015
_cell_volume 93.07507
_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 0.50000 0.50000 0.50000 1.00000
Cu1 Cu 0.00000 0.00000 0.00000 1.00000
H1 H 0.90253 0.56292 0.63203 1.00000
H2 H 0.72754 0.40616 0.13876 1.00000
H3 H 0.09747 0.43708 0.36797 1.00000
H4 H 0.27246 0.59384 0.86124 1.00000
H5 H 0.62357 0.96562 0.31713 1.00000
H6 H 0.37643 0.03438 0.68287 1.00000
H7 H 0.09368 0.96562 0.31713 1.00000
H8 H 0.90632 0.03438 0.68287 1.00000
Ir1 Ir 0.29956 0.25180 0.14908 1.00000
Ir2 Ir 0.70044 0.74820 0.85092 1.00000
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