AuSeI
Alexandria ALEXAlex-ID: agm002239733 · Space group: P4_2/mmc (#131)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_52_spg131
SeI3 AuI3 AuSe
2018-07-23 04:58:03
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002239733).
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 agm002239733
data_agm002239733
_cell_length_a 5.79669
_cell_length_b 7.95517
_cell_length_c 7.95517
_cell_angle_alpha 90.00002
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 366.84258
_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
I1 I 0.00000 0.23721 0.50000 1.00000
I2 I 0.50000 0.50000 0.23721 1.00000
I3 I 0.50000 0.50000 0.76279 1.00000
I4 I 0.00000 0.76279 0.50000 1.00000
Au1 Au 0.00000 1.00000 0.23835 1.00000
Au2 Au 0.50000 0.76165 1.00000 1.00000
Au3 Au 0.50000 0.23835 1.00000 1.00000
Au4 Au 0.00000 1.00000 0.76165 1.00000
Se1 Se 0.00000 0.21800 1.00000 1.00000
Se2 Se 0.50000 1.00000 0.21800 1.00000
Se3 Se 0.50000 1.00000 0.78200 1.00000
Se4 Se 0.00000 0.78200 1.00000 1.00000
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