CdIn2H6Ir
Alexandria ALEXAlex-ID: agm007332343 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_734_spg1
Cd4In3 CdIn6 InH6Ir
2024-03-26 06:07:32.859578
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007332343).
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 agm007332343
data_agm007332343
_cell_length_a 4.56830
_cell_length_b 5.37151
_cell_length_c 6.84987
_cell_angle_alpha 87.79867
_cell_angle_beta 107.45697
_cell_angle_gamma 113.92571
_cell_volume 145.89749
_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 0.67395 0.74117 0.09513 1.00000
In1 In 0.03127 0.38810 0.13995 1.00000
In2 In 0.64989 0.04223 0.73009 1.00000
H1 H 0.09577 0.82669 0.59991 1.00000
H2 H 0.17556 0.00073 0.31154 1.00000
H3 H 0.46990 0.35862 0.53620 1.00000
H4 H 0.67459 0.90107 0.41311 1.00000
H5 H 0.18179 0.26312 0.73200 1.00000
H6 H 0.95985 0.36437 0.44005 1.00000
Ir1 Ir 0.08744 0.11389 0.50204 1.00000
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