UIn2Se3
Alexandria ALEXAlex-ID: agm005756925 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_417_spg8
InSe U2Se3 In
2023-08-24 21:21:38.139756
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005756925).
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 agm005756925
data_agm005756925
_cell_length_a 7.34013
_cell_length_b 7.34013
_cell_length_c 7.94450
_cell_angle_alpha 98.56956
_cell_angle_beta 98.57001
_cell_angle_gamma 118.27355
_cell_volume 360.70938
_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
U1 U 0.00374 0.99626 1.00000 1.00000
U2 U 0.66292 0.33708 1.00000 1.00000
In1 In 0.83336 0.16663 0.50000 1.00000
In2 In 0.33333 0.66667 0.00000 1.00000
In3 In 0.18088 0.81912 0.50000 1.00000
In4 In 0.48582 0.51419 0.50000 1.00000
Se1 Se 0.63586 0.96920 0.79925 1.00000
Se2 Se 0.03080 0.36414 0.20075 1.00000
Se3 Se 0.88392 0.59032 0.77757 1.00000
Se4 Se 0.25697 0.21725 0.77756 1.00000
Se5 Se 0.40969 0.11609 0.22243 1.00000
Se6 Se 0.78275 0.74303 0.22243 1.00000
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