SmPu2ThSe4
Alexandria ALEXAlex-ID: agm050533353 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_12_spg121
SmPuSe2 PuThSe2
2025-03-13 00:15:57
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm050533353).
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
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# CIF generated by HEAS from Alexandria entry agm050533353
data_agm050533353
_cell_length_a 7.22352
_cell_length_b 7.22352
_cell_length_c 7.22352
_cell_angle_alpha 131.82972
_cell_angle_beta 131.82972
_cell_angle_gamma 70.49810
_cell_volume 205.05112
_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 0.00000 0.00000 0.00000 1.00000
Pu1 Pu 0.25000 0.75000 0.50000 1.00000
Pu2 Pu 0.75000 0.25000 0.50000 1.00000
Th1 Th 0.50000 0.50000 0.00000 1.00000
Se1 Se 0.00000 0.50000 0.50000 1.00000
Se2 Se 0.50000 0.00000 0.50000 1.00000
Se3 Se 0.75157 0.75157 0.00000 1.00000
Se4 Se 0.24843 0.24843 0.00000 1.00000
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