K2Pu3InF16
Alexandria ALEXAlex-ID: agm008898071 · Space group: P6_3/mmc (#194)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D16_0_spg194
K2PuF6 KPu2F8 Pu4F15 InF3
2025-01-22 12:38:00
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008898071).
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 agm008898071
data_agm008898071
_cell_length_a 7.92109
_cell_length_b 7.92109
_cell_length_c 13.59175
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 738.54367
_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
K1 K 0.33333 0.66667 0.10163 1.00000
K2 K 0.66667 0.33333 0.60163 1.00000
K3 K 0.66667 0.33333 0.89837 1.00000
K4 K 0.33333 0.66667 0.39837 1.00000
Pu1 Pu 0.65307 0.82654 0.75000 1.00000
Pu2 Pu 0.17346 0.34693 0.75000 1.00000
Pu3 Pu 0.17346 0.82654 0.75000 1.00000
Pu4 Pu 0.34693 0.17346 0.25000 1.00000
Pu5 Pu 0.82654 0.65307 0.25000 1.00000
Pu6 Pu 0.82654 0.17346 0.25000 1.00000
In1 In 0.00000 0.00000 0.00000 1.00000
In2 In 0.00000 0.00000 0.50000 1.00000
F1 F 0.82051 0.17949 0.75000 1.00000
F2 F 0.35898 0.17949 0.75000 1.00000
F3 F 0.82051 0.64102 0.75000 1.00000
F4 F 0.17949 0.82051 0.25000 1.00000
F5 F 0.64102 0.82051 0.25000 1.00000
F6 F 0.17949 0.35898 0.25000 1.00000
F7 F 0.12597 0.25194 0.91367 1.00000
F8 F 0.12597 0.87403 0.91367 1.00000
F9 F 0.74806 0.87403 0.91367 1.00000
F10 F 0.87403 0.74806 0.41367 1.00000
F11 F 0.87403 0.12597 0.41367 1.00000
F12 F 0.25194 0.12597 0.41367 1.00000
F13 F 0.87403 0.74806 0.08633 1.00000
F14 F 0.25194 0.12597 0.08633 1.00000
F15 F 0.87403 0.12597 0.08633 1.00000
F16 F 0.12597 0.25194 0.58633 1.00000
F17 F 0.74806 0.87403 0.58633 1.00000
F18 F 0.12597 0.87403 0.58633 1.00000
F19 F 0.54698 0.09397 0.15994 1.00000
F20 F 0.54698 0.45302 0.15994 1.00000
F21 F 0.90603 0.45302 0.15994 1.00000
F22 F 0.45302 0.90603 0.65994 1.00000
F23 F 0.45302 0.54698 0.65994 1.00000
F24 F 0.09397 0.54698 0.65994 1.00000
F25 F 0.45302 0.90603 0.84006 1.00000
F26 F 0.09397 0.54698 0.84006 1.00000
F27 F 0.45302 0.54698 0.84006 1.00000
F28 F 0.54698 0.09397 0.34006 1.00000
F29 F 0.90603 0.45302 0.34006 1.00000
F30 F 0.54698 0.45302 0.34006 1.00000
F31 F 0.00000 0.00000 0.75000 1.00000
F32 F 0.00000 0.00000 0.25000 1.00000
