K2ReI6
Alexandria ALEXAlex-ID: agm005243147 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_7_spg14
KI3 ReI3 KI
2023-05-07 14:25:50.623952
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005243147).
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 agm005243147
data_agm005243147
_cell_length_a 8.30353
_cell_length_b 8.03549
_cell_length_c 13.89349
_cell_angle_alpha 54.81092
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 757.60652
_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 0.42800 0.22933 0.75011 1.00000
K2 K 0.07200 0.22933 0.25011 1.00000
K3 K 0.57200 0.77067 0.24989 1.00000
K4 K 0.92800 0.77067 0.74989 1.00000
Re1 Re 0.00000 0.50000 0.50000 1.00000
Re2 Re 0.50000 0.50000 0.00000 1.00000
I1 I 0.18757 0.18263 0.53990 1.00000
I2 I 0.81243 0.81737 0.46010 1.00000
I3 I 0.50356 0.66331 0.76340 1.00000
I4 I 0.68757 0.81737 0.96010 1.00000
I5 I 0.49644 0.33669 0.23660 1.00000
I6 I 0.00356 0.33669 0.73660 1.00000
I7 I 0.77497 0.28063 0.03273 1.00000
I8 I 0.72503 0.28063 0.53273 1.00000
I9 I 0.22503 0.71937 0.96727 1.00000
I10 I 0.27497 0.71937 0.46727 1.00000
I11 I 0.99644 0.66331 0.26340 1.00000
I12 I 0.31243 0.18263 0.03990 1.00000
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