Cu(H2I)6
Alexandria ALEXAlex-ID: agm006113645 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C12_108_spg148
H6I I Cu3I4
2023-07-11 15:26:43.226896
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006113645).
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 agm006113645
data_agm006113645
_cell_length_a 9.26150
_cell_length_b 9.27343
_cell_length_c 9.29135
_cell_angle_alpha 115.60076
_cell_angle_beta 115.47962
_cell_angle_gamma 115.47678
_cell_volume 424.73222
_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 0.99999 0.99999 0.99999 1.00000
H1 H 0.19407 0.13064 0.31749 1.00000
H2 H 0.12892 0.31684 0.19234 1.00000
H3 H 0.31723 0.19333 0.12919 1.00000
H4 H 0.80593 0.86936 0.68250 1.00000
H5 H 0.87108 0.68316 0.80766 1.00000
H6 H 0.68278 0.80668 0.87082 1.00000
H7 H 0.80832 0.96178 0.74122 1.00000
H8 H 0.25767 0.19069 0.03699 1.00000
H9 H 0.03660 0.25764 0.18997 1.00000
H10 H 0.19168 0.03822 0.25877 1.00000
H11 H 0.74233 0.80931 0.96301 1.00000
H12 H 0.96340 0.74235 0.81003 1.00000
I1 I 0.24886 0.25538 0.74634 1.00000
I2 I 0.74458 0.25370 0.75117 1.00000
I3 I 0.25392 0.75133 0.74439 1.00000
I4 I 0.75114 0.74461 0.25366 1.00000
I5 I 0.25541 0.74630 0.24883 1.00000
I6 I 0.74608 0.24867 0.25561 1.00000
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