K3PrI6
Alexandria ALEXAlex-ID: agm005964531 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_17_spg148
K2PrI5 KI
2023-09-15 20:29:52
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005964531).
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 agm005964531
data_agm005964531
_cell_length_a 10.14411
_cell_length_b 10.14411
_cell_length_c 10.14411
_cell_angle_alpha 91.47452
_cell_angle_beta 91.47452
_cell_angle_gamma 91.47452
_cell_volume 1042.80343
_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 0.08357 0.57693 0.24943 1.00000
K2 K 0.24943 0.08357 0.57693 1.00000
K3 K 0.42307 0.75057 0.91643 1.00000
K4 K 0.57693 0.24943 0.08357 1.00000
K5 K 0.75057 0.91643 0.42307 1.00000
K6 K 0.91643 0.42307 0.75057 1.00000
Pr1 Pr 0.00000 0.00000 0.00000 1.00000
Pr2 Pr 0.50000 0.50000 0.50000 1.00000
I1 I 0.06608 0.70566 0.92006 1.00000
I2 I 0.07994 0.93392 0.29434 1.00000
I3 I 0.20124 0.42788 0.54841 1.00000
I4 I 0.29434 0.07994 0.93392 1.00000
I5 I 0.42788 0.54841 0.20124 1.00000
I6 I 0.45159 0.79876 0.57212 1.00000
I7 I 0.54841 0.20124 0.42788 1.00000
I8 I 0.57212 0.45159 0.79876 1.00000
I9 I 0.70566 0.92006 0.06608 1.00000
I10 I 0.79876 0.57212 0.45159 1.00000
I11 I 0.92006 0.06608 0.70566 1.00000
I12 I 0.93392 0.29434 0.07994 1.00000
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