Cu2H6IrPb
Alexandria ALEXAlex-ID: agm007707245 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_307_spg15
Cu H6Pb Ir
2025-05-27 18:44:26
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007707245).
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 agm007707245
data_agm007707245
_cell_length_a 7.51778
_cell_length_b 7.51778
_cell_length_c 4.61605
_cell_angle_alpha 65.73490
_cell_angle_beta 114.26510
_cell_angle_gamma 115.31378
_cell_volume 206.05485
_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
Cu1 Cu 0.65240 0.17535 0.54237 1.00000
Cu2 Cu 0.17561 0.65194 0.95707 1.00000
Cu3 Cu 0.34806 0.82439 0.45707 1.00000
Cu4 Cu 0.82465 0.34760 0.04237 1.00000
H1 H 0.11944 0.38324 0.07933 1.00000
H2 H 0.38363 0.11896 0.41921 1.00000
H3 H 0.88104 0.61637 0.91921 1.00000
H4 H 0.61676 0.88056 0.57933 1.00000
H5 H 0.75227 0.12970 0.95665 1.00000
H6 H 0.13010 0.75156 0.54265 1.00000
H7 H 0.24844 0.86990 0.04265 1.00000
H8 H 0.87030 0.24773 0.45665 1.00000
H9 H 0.58985 0.40666 0.63045 1.00000
H10 H 0.40708 0.58932 0.86814 1.00000
H11 H 0.41068 0.59292 0.36814 1.00000
H12 H 0.59334 0.41015 0.13045 1.00000
Ir1 Ir 0.37387 0.37344 0.24928 1.00000
Ir2 Ir 0.62656 0.62613 0.74928 1.00000
Pb1 Pb 0.83392 0.83344 0.24932 1.00000
Pb2 Pb 0.16656 0.16608 0.74932 1.00000
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