Ba3Pu2Sc3
Alexandria ALEXAlex-ID: agm010039655 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C3_15_spg12
Ba Pu Sc
2024-07-05 21:11:58.876030
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010039655).
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 agm010039655
data_agm010039655
_cell_length_a 11.31428
_cell_length_b 11.31428
_cell_length_c 11.31428
_cell_angle_alpha 152.68675
_cell_angle_beta 154.92522
_cell_angle_gamma 37.41397
_cell_volume 281.24400
_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
Ba1 Ba 0.87257 0.87257 0.00000 1.00000
Ba2 Ba 0.00000 0.50000 0.50000 1.00000
Ba3 Ba 0.12743 0.12743 0.00000 1.00000
Pu1 Pu 0.24951 0.74951 0.50000 1.00000
Pu2 Pu 0.75049 0.25049 0.50000 1.00000
Sc1 Sc 0.35902 0.35902 0.00000 1.00000
Sc2 Sc 0.64098 0.64098 0.00000 1.00000
Sc3 Sc 0.50000 0.00000 0.50000 1.00000
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