PuIF2
Alexandria ALEXAlex-ID: agm005736331 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_547_spg62
PuI3 PuF3
2023-07-12 14:12:23.733319
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005736331).
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 agm005736331
data_agm005736331
_cell_length_a 6.19941
_cell_length_b 7.24722
_cell_length_c 16.10789
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 723.70281
_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 0.33022 0.25000 0.33527 1.00000
Pu2 Pu 0.83022 0.75000 0.16473 1.00000
Pu3 Pu 0.66978 0.75000 0.66473 1.00000
Pu4 Pu 0.16978 0.25000 0.83527 1.00000
Pu5 Pu 0.98685 0.25000 0.06999 1.00000
Pu6 Pu 0.48685 0.75000 0.43001 1.00000
Pu7 Pu 0.01315 0.75000 0.93001 1.00000
Pu8 Pu 0.51315 0.25000 0.56999 1.00000
I1 I 0.47564 0.25000 0.14355 1.00000
I2 I 0.97564 0.75000 0.35645 1.00000
I3 I 0.52436 0.75000 0.85645 1.00000
I4 I 0.02436 0.25000 0.64355 1.00000
I5 I 0.82715 0.25000 0.39823 1.00000
I6 I 0.32715 0.75000 0.10177 1.00000
I7 I 0.17285 0.75000 0.60177 1.00000
I8 I 0.67285 0.25000 0.89823 1.00000
F1 F 0.96156 0.05027 0.18347 1.00000
F2 F 0.46156 0.94973 0.31653 1.00000
F3 F 0.03844 0.55027 0.81653 1.00000
F4 F 0.53844 0.44973 0.68347 1.00000
F5 F 0.03844 0.94973 0.81653 1.00000
F6 F 0.53844 0.05027 0.68347 1.00000
F7 F 0.96156 0.44973 0.18347 1.00000
F8 F 0.46156 0.55027 0.31653 1.00000
F9 F 0.84397 0.57306 0.04041 1.00000
F10 F 0.34397 0.42694 0.45959 1.00000
F11 F 0.15603 0.07306 0.95959 1.00000
F12 F 0.65603 0.92694 0.54041 1.00000
F13 F 0.15603 0.42694 0.95959 1.00000
F14 F 0.65603 0.57306 0.54041 1.00000
F15 F 0.84397 0.92694 0.04041 1.00000
F16 F 0.34397 0.07306 0.45959 1.00000
