Cu2H7Ir
Alexandria ALEXAlex-ID: agm006198544 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_922_spg1
CuH6Ir Cu CuH4
2023-11-05 16:54:23
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006198544).
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 agm006198544
data_agm006198544
_cell_length_a 4.63433
_cell_length_b 5.14557
_cell_length_c 4.71948
_cell_angle_alpha 120.61910
_cell_angle_beta 73.92963
_cell_angle_gamma 124.64222
_cell_volume 79.66774
_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
H1 H 0.22822 0.76792 0.38197 1.00000
H2 H 0.60326 0.17749 0.77620 1.00000
H3 H 0.19434 0.38563 0.74935 1.00000
H4 H 0.99904 0.12625 0.00330 1.00000
H5 H 0.64397 0.58288 0.32192 1.00000
H6 H 0.65466 0.25537 0.32643 1.00000
H7 H 0.99984 0.75092 0.98797 1.00000
Ir1 Ir 0.91025 0.42526 0.07020 1.00000
Cu1 Cu 0.35301 0.74020 0.67739 1.00000
Cu2 Cu 0.64581 0.84547 0.17344 1.00000
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