In2Cu(H3Ir)2
Alexandria ALEXAlex-ID: agm006576973 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D6_287_spg164
InH3Ir Cu
2024-02-28 10:23:40.439834
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006576973).
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 agm006576973
data_agm006576973
_cell_length_a 5.19818
_cell_length_b 5.25942
_cell_length_c 5.81760
_cell_angle_alpha 101.35621
_cell_angle_beta 76.07303
_cell_angle_gamma 96.48339
_cell_volume 150.99236
_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
In1 In 0.29775 0.72921 0.06149 1.00000
In2 In 0.70225 0.27079 0.93851 1.00000
Cu1 Cu 0.00000 0.50000 0.50000 1.00000
H1 H 0.31307 0.17504 0.80500 1.00000
H2 H 0.08873 0.79715 0.65372 1.00000
H3 H 0.31718 0.33212 0.30876 1.00000
H4 H 0.91127 0.20285 0.34628 1.00000
H5 H 0.68282 0.66788 0.69124 1.00000
H6 H 0.68693 0.82496 0.19500 1.00000
Ir1 Ir 0.15721 0.21993 0.09330 1.00000
Ir2 Ir 0.84279 0.78007 0.90670 1.00000
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