SmU2Se5
Alexandria ALEXAlex-ID: agm005264789 · Space group: Pna2_1 (#33)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_1389_spg62
U7Se12 USe2 Sm2Se3
2024-10-09 00:28:18
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005264789).
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 agm005264789
data_agm005264789
_cell_length_a 7.78404
_cell_length_b 8.30119
_cell_length_c 12.36030
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 798.68343
_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
Sm1 Sm 0.01969 0.50292 0.82015 1.00000
Sm2 Sm 0.98031 0.00292 0.17985 1.00000
Sm3 Sm 0.51969 0.00292 0.67985 1.00000
Sm4 Sm 0.48031 0.50292 0.32015 1.00000
U1 U 0.57770 0.24800 0.99233 1.00000
U2 U 0.92230 0.24800 0.49233 1.00000
U3 U 0.42230 0.74800 0.00767 1.00000
U4 U 0.07770 0.74800 0.50767 1.00000
U5 U 0.48244 0.00065 0.31979 1.00000
U6 U 0.51756 0.50065 0.68021 1.00000
U7 U 0.98244 0.50065 0.18021 1.00000
U8 U 0.01756 0.00065 0.81979 1.00000
Se1 Se 0.33946 0.04420 0.10052 1.00000
Se2 Se 0.16730 0.45145 0.59795 1.00000
Se3 Se 0.66054 0.54420 0.89948 1.00000
Se4 Se 0.83270 0.95145 0.40205 1.00000
Se5 Se 0.66730 0.95145 0.90205 1.00000
Se6 Se 0.83946 0.54420 0.39948 1.00000
Se7 Se 0.33270 0.45145 0.09795 1.00000
Se8 Se 0.16054 0.04420 0.60052 1.00000
Se9 Se 0.96129 0.25178 0.99932 1.00000
Se10 Se 0.53871 0.25178 0.49932 1.00000
Se11 Se 0.03871 0.75178 0.00068 1.00000
Se12 Se 0.46129 0.75178 0.50068 1.00000
Se13 Se 0.32607 0.24964 0.81598 1.00000
Se14 Se 0.17393 0.24964 0.31598 1.00000
Se15 Se 0.67393 0.74964 0.18402 1.00000
Se16 Se 0.82607 0.74964 0.68402 1.00000
Se17 Se 0.70267 0.25136 0.21658 1.00000
Se18 Se 0.79733 0.25136 0.71658 1.00000
Se19 Se 0.29733 0.75136 0.78342 1.00000
Se20 Se 0.20267 0.75136 0.28342 1.00000
