Pu4I5Br2
Alexandria ALEXAlex-ID: agm005680127 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B4C5_689_spg12
PuIBr PuI2 Pu
2023-06-21 13:18:42.106629
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005680127).
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 agm005680127
data_agm005680127
_cell_length_a 4.34771
_cell_length_b 10.96351
_cell_length_c 10.40156
_cell_angle_alpha 99.39212
_cell_angle_beta 102.06564
_cell_angle_gamma 89.99522
_cell_volume 478.05218
_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 0.32008 0.48660 0.64011 1.00000
Pu2 Pu 0.02227 0.21389 0.04456 1.00000
Pu3 Pu 0.67992 0.51340 0.35989 1.00000
Pu4 Pu 0.97773 0.78611 0.95544 1.00000
I1 I 0.87408 0.30050 0.74796 1.00000
I2 I 0.12592 0.69950 0.25204 1.00000
I3 I 0.81568 0.71451 0.63153 1.00000
I4 I 0.50000 0.00000 0.00000 1.00000
I5 I 0.18432 0.28549 0.36847 1.00000
Br1 Br 0.45949 0.61393 0.91893 1.00000
Br2 Br 0.54051 0.38607 0.08107 1.00000
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