Pu3Se2S
Alexandria ALEXAlex-ID: agm034871732 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_4685_spg139
PuSe PuS
2025-04-15 16:12:48
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034871732).
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 agm034871732
data_agm034871732
_cell_length_a 9.16012
_cell_length_b 9.16012
_cell_length_c 9.16012
_cell_angle_alpha 154.11684
_cell_angle_beta 154.11684
_cell_angle_gamma 36.92980
_cell_volume 146.26505
_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
Pu1 Pu 0.50000 0.50000 0.00000 1.00000
Pu2 Pu 0.83828 0.83828 0.00000 1.00000
Pu3 Pu 0.16172 0.16172 0.00000 1.00000
Se1 Se 0.66807 0.66807 0.00000 1.00000
Se2 Se 0.33193 0.33193 0.00000 1.00000
S1 S 0.00000 0.00000 0.00000 1.00000
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