PuTlI5
Alexandria ALEXAlex-ID: agm005789751 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_429_spg15
Pu(TlI3)2 PuI3 I
2023-07-14 07:46:38.151644
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005789751).
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 agm005789751
data_agm005789751
_cell_length_a 8.21663
_cell_length_b 8.21663
_cell_length_c 12.01926
_cell_angle_alpha 95.01550
_cell_angle_beta 110.53534
_cell_angle_gamma 111.03804
_cell_volume 687.78575
_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 0.00000 0.00000 0.00000 1.00000
Pu2 Pu 0.50000 0.00000 0.50000 1.00000
Tl1 Tl 0.72356 0.47356 0.25000 1.00000
Tl2 Tl 0.27644 0.52644 0.75000 1.00000
I1 I 0.79054 0.10629 0.12642 1.00000
I2 I 0.11541 0.79338 0.49784 1.00000
I3 I 0.52013 0.33588 0.62642 1.00000
I4 I 0.33364 0.08364 0.25000 1.00000
I5 I 0.79554 0.61757 0.00216 1.00000
I6 I 0.20446 0.38243 0.99784 1.00000
I7 I 0.66636 0.91636 0.75000 1.00000
I8 I 0.47987 0.66412 0.37358 1.00000
I9 I 0.88459 0.20662 0.50216 1.00000
I10 I 0.20946 0.89371 0.87358 1.00000
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