Au(SeI3)2
Alexandria ALEXAlex-ID: agm005652352 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_3369_spg15
SeI3 AuI3 AuSe
2023-07-09 14:48:49.320299
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652352).
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 agm005652352
data_agm005652352
_cell_length_a 9.89732
_cell_length_b 9.44092
_cell_length_c 9.44092
_cell_angle_alpha 86.10495
_cell_angle_beta 101.56873
_cell_angle_gamma 101.56873
_cell_volume 846.32588
_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
Au1 Au 0.25000 0.07652 0.92348 1.00000
Au2 Au 0.75000 0.92348 0.07652 1.00000
Se1 Se 0.32234 0.58347 0.58213 1.00000
Se2 Se 0.17766 0.41787 0.41653 1.00000
Se3 Se 0.67766 0.41653 0.41787 1.00000
Se4 Se 0.82234 0.58213 0.58347 1.00000
I1 I 0.36415 0.82267 0.42576 1.00000
I2 I 0.13585 0.57424 0.17733 1.00000
I3 I 0.63585 0.17733 0.57424 1.00000
I4 I 0.86415 0.42576 0.82267 1.00000
I5 I 0.87873 0.90606 0.35376 1.00000
I6 I 0.62127 0.64624 0.09394 1.00000
I7 I 0.12127 0.09394 0.64624 1.00000
I8 I 0.37873 0.35376 0.90606 1.00000
I9 I 0.10999 0.79932 0.91202 1.00000
I10 I 0.39001 0.08798 0.20068 1.00000
I11 I 0.89001 0.20068 0.08798 1.00000
I12 I 0.60999 0.91202 0.79932 1.00000
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