BaPuP
Alexandria ALEXAlex-ID: agm005694830 · Space group: P4/nmm (#129)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_5_spg129
Pu4P3 Ba2P Pu
2023-06-18 06:21:56.088963
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005694830).
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 agm005694830
data_agm005694830
_cell_length_a 4.34437
_cell_length_b 4.34437
_cell_length_c 10.91558
_cell_angle_alpha 90.08755
_cell_angle_beta 89.91244
_cell_angle_gamma 90.00055
_cell_volume 206.01529
_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 0.24879 0.75121 0.30837 1.00000
Ba2 Ba 0.75121 0.24879 0.69163 1.00000
Pu1 Pu 0.75006 0.75006 0.00000 1.00000
Pu2 Pu 0.24994 0.24994 1.00000 1.00000
P1 P 0.74924 0.25076 0.17951 1.00000
P2 P 0.25076 0.74924 0.82049 1.00000
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