Cu4H2I5
Alexandria ALEXAlex-ID: agm005678833 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B4C5_816_spg2
CuHI H9I Cu3I4
2023-06-21 16:41:14.167439
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005678833).
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 agm005678833
data_agm005678833
_cell_length_a 4.24271
_cell_length_b 8.56500
_cell_length_c 8.81960
_cell_angle_alpha 77.03862
_cell_angle_beta 101.51243
_cell_angle_gamma 104.44220
_cell_volume 298.93430
_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 0.79665 0.47832 0.24928 1.00000
Cu2 Cu 0.05747 0.23071 0.93992 1.00000
Cu3 Cu 0.20335 0.52168 0.75072 1.00000
Cu4 Cu 0.94253 0.76929 0.06008 1.00000
H1 H 0.70623 0.59281 0.08295 1.00000
H2 H 0.29377 0.40719 0.91705 1.00000
I1 I 0.20263 0.29717 0.23011 1.00000
I2 I 0.79737 0.70283 0.76989 1.00000
I3 I 0.05706 0.73200 0.37105 1.00000
I4 I 0.50000 0.00000 0.00000 1.00000
I5 I 0.94294 0.26800 0.62895 1.00000
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