CuHI
Alexandria ALEXAlex-ID: agm080266463 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_14717_spg2
CuHI
2025-03-10 07:54:28.157495
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080266463).
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 agm080266463
data_agm080266463
_cell_length_a 7.27370
_cell_length_b 10.68009
_cell_length_c 10.56382
_cell_angle_alpha 113.20808
_cell_angle_beta 110.70949
_cell_angle_gamma 110.31876
_cell_volume 581.60907
_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 0.56496 0.99439 0.84661 1.00000
Cu2 Cu 0.43479 0.00470 0.15270 1.00000
Cu3 Cu 0.57413 0.85369 0.00388 1.00000
Cu4 Cu 0.42482 0.14514 0.99512 1.00000
Cu5 Cu 0.93332 0.14319 0.14110 1.00000
Cu6 Cu 0.06605 0.85590 0.85827 1.00000
H1 H 0.06124 0.50930 0.51516 1.00000
H2 H 0.93752 0.48897 0.48435 1.00000
H3 H 0.54026 0.00929 0.48564 1.00000
H4 H 0.46383 0.99825 0.51846 1.00000
H5 H 0.46294 0.51683 0.99336 1.00000
H6 H 0.53820 0.48371 0.00785 1.00000
I1 I 0.86158 0.06952 0.33089 1.00000
I2 I 0.13786 0.92923 0.66824 1.00000
I3 I 0.84465 0.31862 0.05245 1.00000
I4 I 0.15455 0.68037 0.94678 1.00000
I5 I 0.62259 0.75994 0.76303 1.00000
I6 I 0.37671 0.23896 0.23611 1.00000
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