Cd(HIr)3
Alexandria ALEXAlex-ID: agm006468340 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_550_spg2
Cd2H4Ir Cd2H7Ir Ir
2024-02-27 10:48:30
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006468340).
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 agm006468340
data_agm006468340
_cell_length_a 4.75533
_cell_length_b 5.21434
_cell_length_c 7.70487
_cell_angle_alpha 102.10649
_cell_angle_beta 110.32589
_cell_angle_gamma 103.27142
_cell_volume 165.36588
_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
Cd1 Cd 0.72749 0.28577 0.03520 1.00000
Cd2 Cd 0.27251 0.71423 0.96480 1.00000
H1 H 0.48793 0.17496 0.30381 1.00000
H2 H 0.32548 0.45554 0.23424 1.00000
H3 H 0.99114 0.91870 0.18625 1.00000
H4 H 0.00886 0.08130 0.81375 1.00000
H5 H 0.67452 0.54446 0.76576 1.00000
H6 H 0.51207 0.82504 0.69619 1.00000
Ir1 Ir 0.21070 0.98808 0.67162 1.00000
Ir2 Ir 0.28287 0.46930 0.59728 1.00000
Ir3 Ir 0.77707 0.25667 0.67414 1.00000
Ir4 Ir 0.22293 0.74333 0.32586 1.00000
Ir5 Ir 0.71713 0.53070 0.40272 1.00000
Ir6 Ir 0.78930 0.01192 0.32838 1.00000
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