PmCu2H8Ir3
Alexandria ALEXAlex-ID: agm006701469 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D8_5_spg160
CuH6Ir PmH6Ir Ir Cu
2024-02-24 23:18:27
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006701469).
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 agm006701469
data_agm006701469
_cell_length_a 6.11038
_cell_length_b 6.11038
_cell_length_c 5.31604
_cell_angle_alpha 60.25106
_cell_angle_beta 60.25106
_cell_angle_gamma 57.06067
_cell_volume 137.46526
_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
Pm1 Pm 0.12109 0.12109 0.14258 1.00000
Cu1 Cu 0.74971 0.74971 0.05450 1.00000
Cu2 Cu 0.47177 0.47177 0.56405 1.00000
H1 H 0.73928 0.73928 0.74001 1.00000
H2 H 0.32672 0.32672 0.18609 1.00000
H3 H 0.84899 0.84899 0.21793 1.00000
H4 H 0.35783 0.76297 0.68903 1.00000
H5 H 0.76297 0.35783 0.68903 1.00000
H6 H 0.26775 0.64917 0.31228 1.00000
H7 H 0.64917 0.26775 0.31228 1.00000
H8 H 0.16544 0.16544 0.65962 1.00000
Ir1 Ir 0.51308 0.00829 0.47497 1.00000
Ir2 Ir 0.00829 0.51308 0.47497 1.00000
Ir3 Ir 0.52524 0.52524 0.98997 1.00000
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