ZrHIr3
Alexandria ALEXAlex-ID: agm005752006 · Space group: R3m (#160)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_2434_spg160
Zr2HIr6 H2
2023-07-04 05:17:20.691039
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005752006).
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 agm005752006
data_agm005752006
_cell_length_a 5.70593
_cell_length_b 5.70594
_cell_length_c 5.70594
_cell_angle_alpha 119.53656
_cell_angle_beta 119.53696
_cell_angle_gamma 60.46302
_cell_volume 132.73631
_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 0.48833 0.62254 0.91277 1.00000
Zr2 Zr 0.98932 0.12355 0.41175 1.00000
H1 H 0.70267 0.83689 0.69843 1.00000
H2 H 0.14753 0.28178 0.25353 1.00000
Ir1 Ir 0.98319 0.64247 0.41791 1.00000
Ir2 Ir 0.50824 0.11741 0.41790 1.00000
Ir3 Ir 0.98319 0.11740 0.89283 1.00000
Ir4 Ir 0.48365 0.61788 0.40354 1.00000
Ir5 Ir 0.48365 0.13177 0.91743 1.00000
Ir6 Ir 0.99755 0.61787 0.91743 1.00000
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