Cd3H2Ir
Alexandria ALEXAlex-ID: agm005674623 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_1932_spg14
Cd2H4Ir Ir Cd41Ir8
2023-07-10 20:09:19.321398
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005674623).
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 agm005674623
data_agm005674623
_cell_length_a 10.11126
_cell_length_b 5.20191
_cell_length_c 9.66255
_cell_angle_alpha 90.00000
_cell_angle_beta 132.41321
_cell_angle_gamma 90.00000
_cell_volume 375.22558
_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 0.16468 0.13504 0.91853 1.00000
Cd2 Cd 0.33532 0.63504 0.58147 1.00000
Cd3 Cd 0.83532 0.86496 0.08147 1.00000
Cd4 Cd 0.66468 0.36496 0.41853 1.00000
Cd5 Cd 0.33895 0.64150 0.91693 1.00000
Cd6 Cd 0.16105 0.14150 0.58307 1.00000
Cd7 Cd 0.66105 0.35850 0.08307 1.00000
Cd8 Cd 0.83895 0.85850 0.41693 1.00000
Cd9 Cd 0.16935 0.64317 0.13161 1.00000
Cd10 Cd 0.33065 0.14317 0.36839 1.00000
Cd11 Cd 0.83065 0.35683 0.86839 1.00000
Cd12 Cd 0.66935 0.85683 0.63161 1.00000
H1 H 0.48702 0.10075 0.12000 1.00000
H2 H 0.01298 0.60075 0.38000 1.00000
H3 H 0.51298 0.89925 0.88000 1.00000
H4 H 0.98702 0.39925 0.62000 1.00000
H5 H 0.45186 0.61977 0.32002 1.00000
H6 H 0.04814 0.11976 0.17998 1.00000
H7 H 0.54814 0.38023 0.67998 1.00000
H8 H 0.95186 0.88024 0.82002 1.00000
Ir1 Ir 0.48165 0.89296 0.24548 1.00000
Ir2 Ir 0.01835 0.39296 0.25452 1.00000
Ir3 Ir 0.51835 0.10704 0.75452 1.00000
Ir4 Ir 0.98165 0.60704 0.74548 1.00000
